PUBCHEM-ZINC02680018

MMsINC code: MMs02909518

• Type: Neutral
• Formula: C₇H₁₆N₂S₂
• SMILES: S(CCN(C)C)C(=S)N(C)C
• InChI: InChI=1/C7H16N2S2/c1-8(2)5-6-11-7(10)9(3)4/h5-6H2,1-4H3

Potential Energy
Epot(MMFF94)=43.5987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.351 g/mol
• logS: -2.07475
• SlogP: 1.1277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450076
• Sterimol/B1: 2.46658
• Sterimol/B2: 3.0439
• Sterimol/B3: 3.59709
• Sterimol/B4: 4.66938
• Sterimol/L: 13.4216

Surface and Volume Properties

• Accessible surface: 414.583
• Positive charged surface: 337.461
• Negative charged surface: 77.1224
• Volume: 195
• Hydrophobic surface: 328.674
• Hydrophilic surface: 85.909

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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