ANALYTICONDISCOVERY-ZINC04222492

MMsINC code: MMs00030941

• Type: Neutral
• Formula: C₃₁H₃₆FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)NC(C)c1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C31H36FN3O4S/c1-18(19-8-5-4-6-9-19)33-26(38)15-22-27-23(16-24-30(22,2)13-12-25(37)31(24,3)17-36)40-29(34-27)35-28(39)20-10-7-11-21(32)14-20/h4-11,14,18,22,24-25,36-37H,12-13,15-17H2,1-3H3,(H,33,38)(H,34,35,39)/t18-,22-,24+,25-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=217.043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.71 g/mol
• logS: -6.7634
• SlogP: 5.31297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0722498
• Sterimol/B1: 2.17093
• Sterimol/B2: 3.60046
• Sterimol/B3: 6.26341
• Sterimol/B4: 12.1212
• Sterimol/L: 18.3476

Surface and Volume Properties

• Accessible surface: 834.481
• Positive charged surface: 502.586
• Negative charged surface: 331.894
• Volume: 521.625
• Hydrophobic surface: 637.432
• Hydrophilic surface: 197.049

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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