PUBCHEM-ZINC02035767

MMsINC code: MMs02861172

• Type: Ionized
• Formula: C₇H₁₈NS₂+
• SMILES: S(CC([NH+](C)C)CSC)C
• InChI: InChI=1/C7H17NS2/c1-8(2)7(5-9-3)6-10-4/h7H,5-6H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=34.8843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.36 g/mol
• logS: -1.4478
• SlogP: 0.2255
• Reactive groups: 0

Topological Properties

• Globularity: 0.151913
• Sterimol/B1: 2.47412
• Sterimol/B2: 2.53003
• Sterimol/B3: 4.40511
• Sterimol/B4: 6.34876
• Sterimol/L: 12.9539

Surface and Volume Properties

• Accessible surface: 401.422
• Positive charged surface: 293.489
• Negative charged surface: 107.933
• Volume: 194
• Hydrophobic surface: 302.748
• Hydrophilic surface: 98.674

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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