NIH-ZINC04388803

MMsINC code: MMs02535133

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₄S
• SMILES: S(=O)(CC(=O)N(C(C(=O)NC1CCCC1)C)c1ccccc1)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1/C25H31N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-4-3-5-11-22)19(2)25(31)27-20-8-6-7-9-20/h3-5,10-15,19-20H,6-9,16-17H2,1-2H3,(H,26,29)(H,27,31)/t19-,33+/m1/s1

Potential Energy
Epot(MMFF94)=138.913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.606 g/mol
• logS: -5.66768
• SlogP: 3.16272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0362198
• Sterimol/B1: 3.02335
• Sterimol/B2: 3.59498
• Sterimol/B3: 4.47803
• Sterimol/B4: 8.32987
• Sterimol/L: 23.7604

Surface and Volume Properties

• Accessible surface: 787.562
• Positive charged surface: 516.035
• Negative charged surface: 271.527
• Volume: 450.875
• Hydrophobic surface: 656.108
• Hydrophilic surface: 131.454

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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