ENAMINE-ZINC07140962

MMsINC code: MMs01722586

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=90.3127 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: 0.0450787
• Sterimol/B1: 1.969
• Sterimol/B2: 3.8124
• Sterimol/B3: 4.10438
• Sterimol/B4: 10.6705
• Sterimol/L: 18.9126

Surface and Volume Properties

• Accessible surface: 722.79
• Positive charged surface: 474.116
• Negative charged surface: 248.674
• Volume: 401
• Hydrophobic surface: 527.522
• Hydrophilic surface: 195.268

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