ENAMINE-ZINC07140965

MMsINC code: MMs01722589

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₃S
• SMILES: s1c(CC(OCC(=O)NC2CCCC(C)C2C)=O)c(nc1N)-c1ccc(cc1)C
• InChI: InChI=1/C22H29N3O3S/c1-13-7-9-16(10-8-13)21-18(29-22(23)25-21)11-20(27)28-12-19(26)24-17-6-4-5-14(2)15(17)3/h7-10,14-15,17H,4-6,11-12H2,1-3H3,(H2,23,25)(H,24,26)/t14-,15+,17+/m1/s1

Potential Energy
Epot(MMFF94)=80.5246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.558 g/mol
• logS: -6.40305
• SlogP: 3.72729
• Reactive groups: 1

Topological Properties

• Globularity: 0.0278871
• Sterimol/B1: 1.98339
• Sterimol/B2: 2.70918
• Sterimol/B3: 4.2369
• Sterimol/B4: 10.7774
• Sterimol/L: 19.4098

Surface and Volume Properties

• Accessible surface: 727.839
• Positive charged surface: 480.748
• Negative charged surface: 247.091
• Volume: 402.125
• Hydrophobic surface: 532.719
• Hydrophilic surface: 195.12

Pharmacophoric Properties

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