NIH-ZINC04312846

MMsINC code: MMs02534132

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₄S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)N1CCCC1C(=O)NCc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1/C25H31N3O4S/c1-19-9-11-22(12-10-19)33(31,32)27-16-13-21(14-17-27)25(30)28-15-5-8-23(28)24(29)26-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21,23H,5,8,13-18H2,1H3,(H,26,29)/t23-/m0/s1

Potential Energy
Epot(MMFF94)=79.4428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.606 g/mol
• logS: -4.64065
• SlogP: 2.96952
• Reactive groups: 0

Topological Properties

• Globularity: 0.088162
• Sterimol/B1: 2.13186
• Sterimol/B2: 3.44871
• Sterimol/B3: 4.89428
• Sterimol/B4: 11.4135
• Sterimol/L: 19.0747

Surface and Volume Properties

• Accessible surface: 766.564
• Positive charged surface: 484.137
• Negative charged surface: 282.427
• Volume: 447.5
• Hydrophobic surface: 653.973
• Hydrophilic surface: 112.591

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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