ANALYTICONDISCOVERY-ZINC05433753

MMsINC code: MMs00037576

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₆S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3ccc(OC)cc3)C2OC1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C25H27N5O6S/c1-15(31)27-17-5-9-19(10-6-17)37(32,33)30-22-14-36-23-21(13-35-24(22)23)29-25-26-12-11-20(28-25)16-3-7-18(34-2)8-4-16/h3-12,21-24,30H,13-14H2,1-2H3,(H,27,31)(H,26,28,29)/t21-,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=108.869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.586 g/mol
• logS: -5.55623
• SlogP: 2.0358
• Reactive groups: 0

Topological Properties

• Globularity: 0.0493622
• Sterimol/B1: 2.17174
• Sterimol/B2: 4.06372
• Sterimol/B3: 5.58476
• Sterimol/B4: 9.65699
• Sterimol/L: 25.3058

Surface and Volume Properties

• Accessible surface: 824.401
• Positive charged surface: 548.493
• Negative charged surface: 270.774
• Volume: 466
• Hydrophobic surface: 620.203
• Hydrophilic surface: 204.198

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0