PUBCHEM-ZINC00665955

MMsINC code: MMs02723395

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₃S
• SMILES: S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)NCc1ccncc1
• InChI: InChI=1/C23H25N3O3S/c1-18(21-5-3-2-4-6-21)26-30(28,29)22-10-7-19(8-11-22)9-12-23(27)25-17-20-13-15-24-16-14-20/h2-8,10-11,13-16,18,26H,9,12,17H2,1H3,(H,25,27)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=42.5662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.537 g/mol
• logS: -3.91725
• SlogP: 3.73197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0331754
• Sterimol/B1: 2.82752
• Sterimol/B2: 3.72301
• Sterimol/B3: 4.80455
• Sterimol/B4: 5.76392
• Sterimol/L: 23.5176

Surface and Volume Properties

• Accessible surface: 735.168
• Positive charged surface: 447.004
• Negative charged surface: 288.164
• Volume: 402.75
• Hydrophobic surface: 574.308
• Hydrophilic surface: 160.86

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