NCID-ZINC01596944

MMsINC code: MMs02250882

• Type: Neutral
• Formula: C₄H₇NO₂S₂
• SMILES: S(C(=S)NCC(O)=O)C
• InChI: InChI=1/C4H7NO2S2/c1-9-4(8)5-2-3(6)7/h2H2,1H3,(H,5,8)(H,6,7)

Potential Energy
Epot(MMFF94)=19.8125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.237 g/mol
• logS: -2.04175
• SlogP: 0.3085
• Reactive groups: 0

Topological Properties

• Globularity: 0.0247963
• Sterimol/B1: 2.37517
• Sterimol/B2: 2.37526
• Sterimol/B3: 3.30995
• Sterimol/B4: 4.05442
• Sterimol/L: 12.1154

Surface and Volume Properties

• Accessible surface: 326.304
• Positive charged surface: 160.374
• Negative charged surface: 165.93
• Volume: 137.875
• Hydrophobic surface: 104.156
• Hydrophilic surface: 222.148

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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