ID: ALA2387617

Max Phase: Preclinical

Molecular Formula: C10H12O3S

Molecular Weight: 212.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccccc1S(=O)(=O)C1CO1

Standard InChI:  InChI=1S/C10H12O3S/c1-2-8-5-3-4-6-9(8)14(11,12)10-7-13-10/h3-6,10H,2,7H2,1H3

Standard InChI Key:  IWWMJBVIRHTALT-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: 212.27

Molecular Weight (Monoisotopic): 212.0507

AlogP: 1.38

#Rotatable Bonds: 3

Polar Surface Area: 46.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -0.81

References

1. Dana D, Davalos AR, De S, Rathod P, Gamage RK, Huestis J, Afzal N, Zavlanov Y, Paroly SS, Rotenberg SA, Subramaniam G, Mark KJ, Chang EJ, Kumar S..  (2013)  Development of cell-active non-peptidyl inhibitors of cysteine cathepsins.,  21  (11): [PMID:23623677] [10.1016/j.bmc.2013.03.062]

Source

Source(1):

• Scientific Literature