ANALYTICONDISCOVERY-ZINC04221717

MMsINC code: MMs00030083

• Type: Neutral
• Formula: C₂₂H₂₉N₇O₄S
• SMILES: s1cc(nc1C)C(=O)N1CCC(NC(=O)c2nccnc2)CC1C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C22H29N7O4S/c1-12(2)8-15(19(23)30)28-21(32)18-9-14(27-20(31)16-10-24-5-6-25-16)4-7-29(18)22(33)17-11-34-13(3)26-17/h5-6,10-12,14-15,18H,4,7-9H2,1-3H3,(H2,23,30)(H,27,31)(H,28,32)/t14-,15+,18-/m0/s1

Potential Energy
Epot(MMFF94)=183.866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.585 g/mol
• logS: -2.5799
• SlogP: 0.66092
• Reactive groups: 0

Topological Properties

• Globularity: 0.139424
• Sterimol/B1: 3.58719
• Sterimol/B2: 3.62892
• Sterimol/B3: 5.39436
• Sterimol/B4: 11.9271
• Sterimol/L: 15.0122

Surface and Volume Properties

• Accessible surface: 764.649
• Positive charged surface: 525.84
• Negative charged surface: 238.808
• Volume: 439
• Hydrophobic surface: 545.637
• Hydrophilic surface: 219.012

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0