ANALYTICONDISCOVERY-ZINC05412171

MMsINC code: MMs00036533

• Type: Neutral
• Formula: C₂₆H₂₅N₅O₅S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3ccc(OC)cc3)C2OC1)c1c2ncccc2ccc1
• InChI: InChI=1/C26H25N5O5S/c1-34-18-9-7-16(8-10-18)19-11-13-28-26(29-19)30-20-14-35-25-21(15-36-24(20)25)31-37(32,33)22-6-2-4-17-5-3-12-27-23(17)22/h2-13,20-21,24-25,31H,14-15H2,1H3,(H,28,29,30)/t20-,21-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=103.986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.582 g/mol
• logS: -5.93532
• SlogP: 2.6256
• Reactive groups: 0

Topological Properties

• Globularity: 0.0434865
• Sterimol/B1: 4.14883
• Sterimol/B2: 4.28511
• Sterimol/B3: 4.87743
• Sterimol/B4: 6.53794
• Sterimol/L: 23.2308

Surface and Volume Properties

• Accessible surface: 789.784
• Positive charged surface: 527.881
• Negative charged surface: 253.355
• Volume: 460.625
• Hydrophobic surface: 623.386
• Hydrophilic surface: 166.398

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0