ENAMINE-ZINC02619089

MMsINC code: MMs01254163

• Type: Neutral
• Formula: C₇H₈O₃S
• SMILES: S(Cc1oc(cc1)C(O)=O)C
• InChI: InChI=1/C7H8O3S/c1-11-4-5-2-3-6(10-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=19.6983 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.204 g/mol
• logS: -2.22421
• SlogP: 2.1072
• Reactive groups: 0

Topological Properties

• Globularity: 0.038514
• Sterimol/B1: 2.73316
• Sterimol/B2: 3.1336
• Sterimol/B3: 3.16086
• Sterimol/B4: 4.57964
• Sterimol/L: 12.3178

Surface and Volume Properties

• Accessible surface: 367.503
• Positive charged surface: 198.512
• Negative charged surface: 168.991
• Volume: 153
• Hydrophobic surface: 206.472
• Hydrophilic surface: 161.031

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1