PUBCHEM-ZINC02016887

MMsINC code: MMs02852775

• Type: Ionized
• Formula: C₈H₁₉N₂S₂+
• SMILES: SC(=S)N(CC[NH+](CC)CC)C
• InChI: InChI=1/C8H18N2S2/c1-4-10(5-2)7-6-9(3)8(11)12/h4-7H2,1-3H3,(H,11,12)/p+1

Potential Energy
Epot(MMFF94)=27.2636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.386 g/mol
• logS: -2.70136
• SlogP: 0.0576
• Reactive groups: 0

Topological Properties

• Globularity: 0.114946
• Sterimol/B1: 2.1211
• Sterimol/B2: 3.20255
• Sterimol/B3: 3.36094
• Sterimol/B4: 6.96963
• Sterimol/L: 12.4035

Surface and Volume Properties

• Accessible surface: 433.653
• Positive charged surface: 289.788
• Negative charged surface: 143.865
• Volume: 218.5
• Hydrophobic surface: 267.889
• Hydrophilic surface: 165.764

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