ANALYTICONDISCOVERY-ZINC04221720

MMsINC code: MMs00030088

• Type: Neutral
• Formula: C₂₃H₃₆N₆O₄S
• SMILES: s1cc(nc1C)C(=O)N1CCC(NC(=O)C2CCNCC2)CC1C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C23H36N6O4S/c1-13(2)10-17(20(24)30)28-22(32)19-11-16(27-21(31)15-4-7-25-8-5-15)6-9-29(19)23(33)18-12-34-14(3)26-18/h12-13,15-17,19,25H,4-11H2,1-3H3,(H2,24,30)(H,27,31)(H,28,32)/t16-,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=141.286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.645 g/mol
• logS: -3.25116
• SlogP: 0.55672
• Reactive groups: 0

Topological Properties

• Globularity: 0.123973
• Sterimol/B1: 2.88133
• Sterimol/B2: 3.88633
• Sterimol/B3: 5.32959
• Sterimol/B4: 11.9093
• Sterimol/L: 16.0783

Surface and Volume Properties

• Accessible surface: 780.585
• Positive charged surface: 548.227
• Negative charged surface: 232.359
• Volume: 462.75
• Hydrophobic surface: 568.318
• Hydrophilic surface: 212.267

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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