PUBCHEM-ZINC03705320

MMsINC code: MMs03051153

• Type: Neutral
• Formula: C₉H₁₃NS
• SMILES: S(C)c1ccc(cc1)C(N)C
• InChI: InChI=1/C9H13NS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=24.8558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.276 g/mol
• logS: -2.39841
• SlogP: 2.5237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0955244
• Sterimol/B1: 2.09114
• Sterimol/B2: 3.07617
• Sterimol/B3: 4.46263
• Sterimol/B4: 4.50638
• Sterimol/L: 12.302

Surface and Volume Properties

• Accessible surface: 376.994
• Positive charged surface: 227.872
• Negative charged surface: 149.122
• Volume: 174.375
• Hydrophobic surface: 257.965
• Hydrophilic surface: 119.029

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