ANALYTICONDISCOVERY-ZINC05398551

MMsINC code: MMs00036193

• Type: Neutral
• Formula: C₂₃H₂₉N₅O₄S
• SMILES: S=C(NC1C2OCC(Nc3nc(ccn3)C(C)(C)C)C2OC1)Nc1cc(ccc1)C(OC)=O
• InChI: InChI=1/C23H29N5O4S/c1-23(2,3)17-8-9-24-21(28-17)26-15-11-31-19-16(12-32-18(15)19)27-22(33)25-14-7-5-6-13(10-14)20(29)30-4/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,24,26,28)(H2,25,27,33)/t15-,16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=137.156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.582 g/mol
• logS: -5.62362
• SlogP: 2.494
• Reactive groups: 0

Topological Properties

• Globularity: 0.0290157
• Sterimol/B1: 2.22606
• Sterimol/B2: 4.14052
• Sterimol/B3: 5.82168
• Sterimol/B4: 6.07181
• Sterimol/L: 24.3943

Surface and Volume Properties

• Accessible surface: 788.575
• Positive charged surface: 577.206
• Negative charged surface: 211.369
• Volume: 441.5
• Hydrophobic surface: 559.795
• Hydrophilic surface: 228.78

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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