PUBCHEM-ZINC02680018

MMsINC code: MMs02909519

• Type: Ionized
• Formula: C₇H₁₇N₂S₂+
• SMILES: S(CC[NH+](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/p+1

Potential Energy
Epot(MMFF94)=27.2367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.359 g/mol
• logS: -2.05036
• SlogP: -0.2894
• Reactive groups: 0

Topological Properties

• Globularity: 0.104523
• Sterimol/B1: 2.12674
• Sterimol/B2: 2.47348
• Sterimol/B3: 4.33524
• Sterimol/B4: 6.37202
• Sterimol/L: 12.9611

Surface and Volume Properties

• Accessible surface: 427.35
• Positive charged surface: 338.259
• Negative charged surface: 89.0908
• Volume: 201.875
• Hydrophobic surface: 272.998
• Hydrophilic surface: 154.352

Pharmacophoric Properties

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