NIH-ZINC04058443

MMsINC code: MMs02530095

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₂S
• SMILES: S(=O)(=O)(N)c1cc2C3C(CC=C3)C(Nc2cc1)C(C)C
• InChI: InChI=1/C15H20N2O2S/c1-9(2)15-12-5-3-4-11(12)13-8-10(20(16,18)19)6-7-14(13)17-15/h3-4,6-9,11-12,15,17H,5H2,1-2H3,(H2,16,18,19)/t11-,12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=38.7127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.403 g/mol
• logS: -2.81004
• SlogP: 2.4438
• Reactive groups: 0

Topological Properties

• Globularity: 0.0891116
• Sterimol/B1: 2.10825
• Sterimol/B2: 3.51124
• Sterimol/B3: 4.85725
• Sterimol/B4: 6.91257
• Sterimol/L: 14.1915

Surface and Volume Properties

• Accessible surface: 500.929
• Positive charged surface: 297.899
• Negative charged surface: 203.03
• Volume: 271.375
• Hydrophobic surface: 285.819
• Hydrophilic surface: 215.11

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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