NIH-ZINC04436077

MMsINC code: MMs02535867

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₄S
• SMILES: S(=O)(=O)(NC(C(C)C)C(=O)NCc1ccccc1)c1cc2CCN(c2cc1)C(=O)CC
• InChI: InChI=1/C23H29N3O4S/c1-4-21(27)26-13-12-18-14-19(10-11-20(18)26)31(29,30)25-22(16(2)3)23(28)24-15-17-8-6-5-7-9-17/h5-11,14,16,22,25H,4,12-13,15H2,1-3H3,(H,24,28)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=61.0424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.568 g/mol
• logS: -4.38318
• SlogP: 2.87137
• Reactive groups: 0

Topological Properties

• Globularity: 0.121104
• Sterimol/B1: 2.4452
• Sterimol/B2: 6.02751
• Sterimol/B3: 6.90665
• Sterimol/B4: 7.92658
• Sterimol/L: 16.8959

Surface and Volume Properties

• Accessible surface: 706.336
• Positive charged surface: 433.746
• Negative charged surface: 272.59
• Volume: 420.5
• Hydrophobic surface: 530.813
• Hydrophilic surface: 175.523

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