ANALYTICONDISCOVERY-ZINC05433960

MMsINC code: MMs00037854

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₆S
• SMILES: S(=O)(=O)(NC1C2OCC(Nc3nc(ccn3)-c3ccccc3OC)C2OC1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C25H27N5O6S/c1-15(31)27-16-7-9-17(10-8-16)37(32,33)30-21-14-36-23-20(13-35-24(21)23)29-25-26-12-11-19(28-25)18-5-3-4-6-22(18)34-2/h3-12,20-21,23-24,30H,13-14H2,1-2H3,(H,27,31)(H,26,28,29)/t20-,21-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=116.292 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: 0.0745093
• Sterimol/B1: 2.32697
• Sterimol/B2: 3.83582
• Sterimol/B3: 6.17233
• Sterimol/B4: 9.18584
• Sterimol/L: 23.1239

Surface and Volume Properties

• Accessible surface: 815.151
• Positive charged surface: 548.549
• Negative charged surface: 260.856
• Volume: 464.5
• Hydrophobic surface: 625.679
• Hydrophilic surface: 189.472

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