ENAMINE-ZINC03567564

MMsINC code: MMs01512294

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₂S
• SMILES: S(CC(=O)NC1CCCCC1C)C1=Nc2c(cccc2)C(=O)N1C(C)C
• InChI: InChI=1/C20H27N3O2S/c1-13(2)23-19(25)15-9-5-7-11-17(15)22-20(23)26-12-18(24)21-16-10-6-4-8-14(16)3/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,21,24)/t14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=51.8871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.521 g/mol
• logS: -5.6332
• SlogP: 3.9664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775496
• Sterimol/B1: 2.09336
• Sterimol/B2: 5.68212
• Sterimol/B3: 6.30626
• Sterimol/B4: 6.79616
• Sterimol/L: 16.25

Surface and Volume Properties

• Accessible surface: 649.267
• Positive charged surface: 432.247
• Negative charged surface: 217.02
• Volume: 364.625
• Hydrophobic surface: 511.894
• Hydrophilic surface: 137.373

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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