ENAMINE-ZINC04205180

MMsINC code: MMs01533544

• Type: Neutral
• Formula: C₉H₉S-
• SMILES: [S-]c1cc2CCCc2cc1
• InChI: InChI=1/C9H10S/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2/p-1

Potential Energy
Epot(MMFF94)=18.226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.237 g/mol
• logS: -3.89768
• SlogP: 2.08104
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680446
• Sterimol/B1: 2.7028
• Sterimol/B2: 2.8059
• Sterimol/B3: 3.21485
• Sterimol/B4: 4.74678
• Sterimol/L: 11.075

Surface and Volume Properties

• Accessible surface: 334.523
• Positive charged surface: 171.976
• Negative charged surface: 162.546
• Volume: 152.75
• Hydrophobic surface: 262.551
• Hydrophilic surface: 71.972

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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