ANALYTICONDISCOVERY-ZINC04221749

MMsINC code: MMs00030124

• Type: Neutral
• Formula: C₂₅H₂₇N₇O₄S
• SMILES: s1cc(nc1C)C(=O)N1CCC(NC(=O)c2nccnc2)CC1C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C25H27N7O4S/c1-15-29-20(14-37-15)25(36)32-10-7-17(30-23(34)19-13-27-8-9-28-19)12-21(32)24(35)31-18(22(26)33)11-16-5-3-2-4-6-16/h2-6,8-9,13-14,17-18,21H,7,10-12H2,1H3,(H2,26,33)(H,30,34)(H,31,35)/t17-,18+,21-/m0/s1

Potential Energy
Epot(MMFF94)=199.447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.602 g/mol
• logS: -2.84985
• SlogP: 0.85749
• Reactive groups: 0

Topological Properties

• Globularity: 0.147444
• Sterimol/B1: 3.98375
• Sterimol/B2: 4.29832
• Sterimol/B3: 4.84891
• Sterimol/B4: 11.5224
• Sterimol/L: 16.0491

Surface and Volume Properties

• Accessible surface: 789.795
• Positive charged surface: 514.629
• Negative charged surface: 275.165
• Volume: 468.75
• Hydrophobic surface: 612.365
• Hydrophilic surface: 177.43

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