PUBCHEM-ZINC03627938

MMsINC code: MMs03026451

• Type: Ionized
• Formula: C₇H₁₅N₂S₂+
• SMILES: SC(=S)N1CC[NH+](CC1)CC
• InChI: InChI=1/C7H14N2S2/c1-2-8-3-5-9(6-4-8)7(10)11/h2-6H2,1H3,(H,10,11)/p+1

Potential Energy
Epot(MMFF94)=39.5696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.343 g/mol
• logS: -2.52299
• SlogP: -0.5785
• Reactive groups: 0

Topological Properties

• Globularity: 0.113675
• Sterimol/B1: 3.15406
• Sterimol/B2: 3.18435
• Sterimol/B3: 3.24536
• Sterimol/B4: 4.39773
• Sterimol/L: 12.3435

Surface and Volume Properties

• Accessible surface: 387.463
• Positive charged surface: 256.842
• Negative charged surface: 130.62
• Volume: 187.375
• Hydrophobic surface: 223.578
• Hydrophilic surface: 163.885

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