KEYORGANICS-ZINC04053220

MMsINC code: MMs02119875

• Type: Neutral
• Formula: C₁₀H₁₄NS-
• SMILES: [S-]c1cc(ccc1NC)C(C)C
• InChI: InChI=1/C10H15NS/c1-7(2)8-4-5-9(11-3)10(12)6-8/h4-7,11-12H,1-3H3/p-1

Potential Energy
Epot(MMFF94)=30.1032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.295 g/mol
• logS: -3.83748
• SlogP: 2.7575
• Reactive groups: 0

Topological Properties

• Globularity: 0.095675
• Sterimol/B1: 2.38695
• Sterimol/B2: 3.81063
• Sterimol/B3: 4.91024
• Sterimol/B4: 5.41013
• Sterimol/L: 12.3822

Surface and Volume Properties

• Accessible surface: 399.194
• Positive charged surface: 252.518
• Negative charged surface: 146.677
• Volume: 193.375
• Hydrophobic surface: 286.613
• Hydrophilic surface: 112.581

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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