ANALYTICONDISCOVERY-ZINC04200862

MMsINC code: MMs00029603

• Type: Neutral
• Formula: C₂₃H₃₂N₆O₄S
• SMILES: S(CC(=O)N1CC(NC(=O)NC(C)C)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C23H32N6O4S/c1-13(2)26-23(33)27-15-9-19(29(11-15)20(30)12-34-3)22(32)28-18(21(24)31)8-14-10-25-17-7-5-4-6-16(14)17/h4-7,10,13,15,18-19,25H,8-9,11-12H2,1-3H3,(H2,24,31)(H,28,32)(H2,26,27,33)/t15-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=80.2454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.613 g/mol
• logS: -4.23822
• SlogP: 0.72057
• Reactive groups: 1

Topological Properties

• Globularity: 0.109445
• Sterimol/B1: 3.50801
• Sterimol/B2: 3.63804
• Sterimol/B3: 5.49395
• Sterimol/B4: 12.6217
• Sterimol/L: 16.6416

Surface and Volume Properties

• Accessible surface: 816.581
• Positive charged surface: 531.679
• Negative charged surface: 280.813
• Volume: 461.875
• Hydrophobic surface: 509.605
• Hydrophilic surface: 306.976

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0