ANALYTICONDISCOVERY-ZINC05399738

MMsINC code: MMs00036370

• Type: Neutral
• Formula: C₂₇H₂₇N₅O₃S
• SMILES: S(=O)(=O)(N1CC2C=3N(CC(C2)C1)C(=O)C=CC=3c1cncnc1)c1c2c(ccc1)c(N(C)C)ccc2
• InChI: InChI=1/C27H27N5O3S/c1-30(2)24-7-3-6-23-22(24)5-4-8-25(23)36(34,35)31-14-18-11-19(16-31)27-21(20-12-28-17-29-13-20)9-10-26(33)32(27)15-18/h3-10,12-13,17-19H,11,14-16H2,1-2H3/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=178.667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.611 g/mol
• logS: -5.40895
• SlogP: 3.1459
• Reactive groups: 0

Topological Properties

• Globularity: 0.1213
• Sterimol/B1: 4.13436
• Sterimol/B2: 5.09168
• Sterimol/B3: 5.32719
• Sterimol/B4: 6.16841
• Sterimol/L: 16.8193

Surface and Volume Properties

• Accessible surface: 697.859
• Positive charged surface: 486.46
• Negative charged surface: 204.351
• Volume: 455
• Hydrophobic surface: 568.16
• Hydrophilic surface: 129.699

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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