ENAMINE-ZINC06602156

MMsINC code: MMs01683295

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₂S
• SMILES: s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CC1
• InChI: InChI=1/C19H19N3O2S/c23-18(21-13-7-8-13)16(22-19(24)17-6-3-9-25-17)10-12-11-20-15-5-2-1-4-14(12)15/h1-6,9,11,13,16,20H,7-8,10H2,(H,21,23)(H,22,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=65.2487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.446 g/mol
• logS: -4.1819
• SlogP: 2.84907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0992559
• Sterimol/B1: 2.2392
• Sterimol/B2: 4.21525
• Sterimol/B3: 5.03627
• Sterimol/B4: 7.89918
• Sterimol/L: 15.123

Surface and Volume Properties

• Accessible surface: 601.931
• Positive charged surface: 332.713
• Negative charged surface: 266.422
• Volume: 336
• Hydrophobic surface: 448.299
• Hydrophilic surface: 153.632

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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