ANALYTICONDISCOVERY-ZINC04260561

MMsINC code: MMs00034624

• Type: Neutral
• Formula: C₂₇H₃₉N₃O₄S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)NC(CC(C)C)CO)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H39N3O4S/c1-16(2)10-18(14-31)29-23(34)11-19-24-20(35-25(30-24)17-6-5-9-28-13-17)12-21-26(19,3)8-7-22(33)27(21,4)15-32/h5-6,9,13,16,18-19,21-22,31-33H,7-8,10-12,14-15H2,1-4H3,(H,29,34)/t18-,19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=211.07 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.692 g/mol
• logS: -4.58598
• SlogP: 3.53387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796533
• Sterimol/B1: 2.00257
• Sterimol/B2: 3.77857
• Sterimol/B3: 5.71319
• Sterimol/B4: 11.8515
• Sterimol/L: 16.1017

Surface and Volume Properties

• Accessible surface: 748.154
• Positive charged surface: 538.359
• Negative charged surface: 209.795
• Volume: 483
• Hydrophobic surface: 514.972
• Hydrophilic surface: 233.182

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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