ANALYTICONDISCOVERY-ZINC03842084

MMsINC code: MMs00028870

• Type: Neutral
• Formula: C₂₇H₃₂N₄O₃S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H32N4O3S/c1-26-8-7-22(33)27(2,16-32)21(26)12-20-24(31-25(35-20)18-6-4-10-29-15-18)19(26)11-23(34)30-14-17-5-3-9-28-13-17/h3-6,9-10,13,15,19,21-22,32-33H,7-8,11-12,14,16H2,1-2H3,(H,30,34)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=209.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.644 g/mol
• logS: -3.73886
• SlogP: 3.98847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0642851
• Sterimol/B1: 2.5377
• Sterimol/B2: 4.79876
• Sterimol/B3: 5.88013
• Sterimol/B4: 9.14886
• Sterimol/L: 17.4183

Surface and Volume Properties

• Accessible surface: 732.008
• Positive charged surface: 516.321
• Negative charged surface: 215.687
• Volume: 460.625
• Hydrophobic surface: 546.224
• Hydrophilic surface: 185.784

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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