ID: ALA3086204

Max Phase: Preclinical

Molecular Formula: C13H22N2S2

Molecular Weight: 270.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCSC(=S)n1ccnc1C

Standard InChI:  InChI=1S/C13H22N2S2/c1-3-4-5-6-7-8-11-17-13(16)15-10-9-14-12(15)2/h9-10H,3-8,11H2,1-2H3

Standard InChI Key:  JDWKCFNGKSLEDY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 270.47

Molecular Weight (Monoisotopic): 270.1224

AlogP: 4.42

#Rotatable Bonds: 7

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.78

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: -0.92

References

1. Kumar L, Lal N, Kumar V, Sarswat A, Jangir S, Bala V, Kumar L, Kushwaha B, Pandey AK, Siddiqi MI, Shukla PK, Maikhuri JP, Gupta G, Sharma VL..  (2013)  Azole-carbodithioate hybrids as vaginal anti-Candida contraceptive agents: design, synthesis and docking studies.,  70  [PMID:24140949] [10.1016/j.ejmech.2013.09.007]

Source

Source(1):

• Scientific Literature