PUBCHEM-ZINC05748451

MMsINC code: MMs03369604

• Type: Neutral
• Formula: C₁₃H₁₉NOS
• SMILES: s1cccc1CC(=O)NC1CCCCC1C
• InChI: InChI=1/C13H19NOS/c1-10-5-2-3-7-12(10)14-13(15)9-11-6-4-8-16-11/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,14,15)/t10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=29.3123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 237.367 g/mol
• logS: -3.07206
• SlogP: 2.98547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0777779
• Sterimol/B1: 2.16701
• Sterimol/B2: 2.89063
• Sterimol/B3: 3.89984
• Sterimol/B4: 6.73223
• Sterimol/L: 14.3498

Surface and Volume Properties

• Accessible surface: 475.681
• Positive charged surface: 306.255
• Negative charged surface: 169.425
• Volume: 242
• Hydrophobic surface: 425.689
• Hydrophilic surface: 49.992

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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