PUBCHEM-ZINC05178707

MMsINC code: MMs03220970

• Type: Neutral
• Formula: C₄H₁₁NS
• SMILES: SCCCCN
• InChI: InChI=1/C4H11NS/c5-3-1-2-4-6/h6H,1-5H2

Potential Energy
Epot(MMFF94)=-0.393092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.205 g/mol
• logS: -0.6739
• SlogP: 0.6551
• Reactive groups: 1

Topological Properties

• Globularity: 0.0765552
• Sterimol/B1: 2.25427
• Sterimol/B2: 2.46712
• Sterimol/B3: 2.65524
• Sterimol/B4: 3.29951
• Sterimol/L: 10.8911

Surface and Volume Properties

• Accessible surface: 301.662
• Positive charged surface: 223.82
• Negative charged surface: 77.8428
• Volume: 115
• Hydrophobic surface: 178.123
• Hydrophilic surface: 123.539

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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