PUBCHEM-ZINC05907951

MMsINC code: MMs03439618

• Type: Neutral
• Formula: C₉H₁₅NS
• SMILES: s1cccc1CNC(CC)C
• InChI: InChI=1/C9H15NS/c1-3-8(2)10-7-9-5-4-6-11-9/h4-6,8,10H,3,7H2,1-2H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=12.6586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.292 g/mol
• logS: -1.78824
• SlogP: 2.9026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0823802
• Sterimol/B1: 2.09927
• Sterimol/B2: 2.9935
• Sterimol/B3: 3.38495
• Sterimol/B4: 5.89455
• Sterimol/L: 11.7789

Surface and Volume Properties

• Accessible surface: 396.008
• Positive charged surface: 237.028
• Negative charged surface: 158.98
• Volume: 181.875
• Hydrophobic surface: 340.194
• Hydrophilic surface: 55.814

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1