NIH-ZINC04100746

MMsINC code: MMs02531211

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₄S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)NC1CCCC1)c1cc2CCN(c2cc1)C(=O)CC
• InChI: InChI=1/C25H31N3O4S/c1-2-24(29)28-15-14-19-17-21(12-13-23(19)28)33(31,32)27-22(16-18-8-4-3-5-9-18)25(30)26-20-10-6-7-11-20/h3-5,8-9,12-13,17,20,22,27H,2,6-7,10-11,14-16H2,1H3,(H,26,30)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=105.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.606 g/mol
• logS: -4.66982
• SlogP: 2.93404
• Reactive groups: 0

Topological Properties

• Globularity: 0.157061
• Sterimol/B1: 4.26612
• Sterimol/B2: 5.20135
• Sterimol/B3: 6.50309
• Sterimol/B4: 8.50749
• Sterimol/L: 16.3011

Surface and Volume Properties

• Accessible surface: 756.776
• Positive charged surface: 502.469
• Negative charged surface: 254.307
• Volume: 444
• Hydrophobic surface: 632.468
• Hydrophilic surface: 124.308

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