NCID-ZINC01607168

MMsINC code: MMs02259004

• Type: Neutral
• Formula: C₄H₁₂N₂O₂S₂
• SMILES: S(SCCN)(=O)(=O)CCN
• InChI: InChI=1/C4H12N2O2S2/c5-1-3-9-10(7,8)4-2-6/h1-6H2

Potential Energy
Epot(MMFF94)=5.10316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.284 g/mol
• logS: -0.18823
• SlogP: -1.0332
• Reactive groups: 0

Topological Properties

• Globularity: 0.120038
• Sterimol/B1: 3.00585
• Sterimol/B2: 3.31994
• Sterimol/B3: 3.60888
• Sterimol/B4: 4.23118
• Sterimol/L: 11.287

Surface and Volume Properties

• Accessible surface: 363.343
• Positive charged surface: 239.954
• Negative charged surface: 123.389
• Volume: 155.25
• Hydrophobic surface: 134.887
• Hydrophilic surface: 228.456

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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