CHEMBLOCK-ZINC03872391

MMsINC code: MMs00540571

• Type: Ionized
• Formula: C₄H₆NO₂S₂-
• SMILES: SC(=S)N(CC(=O)[O-])C
• InChI: InChI=1/C4H7NO2S2/c1-5(4(8)9)2-3(6)7/h2H2,1H3,(H,6,7)(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=27.9386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.229 g/mol
• logS: -2.42973
• SlogP: -1.1172
• Reactive groups: 0

Topological Properties

• Globularity: 0.16994
• Sterimol/B1: 1.969
• Sterimol/B2: 2.71316
• Sterimol/B3: 3.55048
• Sterimol/B4: 6.36036
• Sterimol/L: 10.0632

Surface and Volume Properties

• Accessible surface: 317.076
• Positive charged surface: 139.816
• Negative charged surface: 177.26
• Volume: 134.875
• Hydrophobic surface: 116.079
• Hydrophilic surface: 200.997

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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