NIH-ZINC04436647

MMsINC code: MMs02535905

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)NC(C)(C)C)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C22H27N3O4S/c1-22(2,3)24-21(27)19(13-15-7-5-4-6-8-15)25-30(28,29)17-10-11-18-16(14-17)9-12-20(26)23-18/h4-8,10-11,14,19,25H,9,12-13H2,1-3H3,(H,23,26)(H,24,27)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=63.1253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.541 g/mol
• logS: -4.47431
• SlogP: 2.37554
• Reactive groups: 0

Topological Properties

• Globularity: 0.175725
• Sterimol/B1: 3.8862
• Sterimol/B2: 4.25074
• Sterimol/B3: 4.63387
• Sterimol/B4: 7.0553
• Sterimol/L: 16.896

Surface and Volume Properties

• Accessible surface: 636.806
• Positive charged surface: 372.53
• Negative charged surface: 264.276
• Volume: 401.25
• Hydrophobic surface: 448.973
• Hydrophilic surface: 187.833

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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