FDA-ZINC03831150

MMsINC code: MMs01727057

• Type: Neutral
• Formula: C₃₅H₃₆ClNO₃S
• SMILES: Clc1cc2nc(ccc2cc1)\C=C\c1cc(ccc1)C(SCC1(CC1)CC(O)=O)CCc1ccccc1C(O)(C)C
• InChI: InChI=1/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m0/s1

Potential Energy
Epot(MMFF94)=205.608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.196 g/mol
• logS: -8.91096
• SlogP: 9.35497
• Reactive groups: 0

Topological Properties

• Globularity: 0.137131
• Sterimol/B1: 3.79706
• Sterimol/B2: 5.70213
• Sterimol/B3: 6.98548
• Sterimol/B4: 10.8046
• Sterimol/L: 20.2482

Surface and Volume Properties

• Accessible surface: 930.626
• Positive charged surface: 493.976
• Negative charged surface: 431.718
• Volume: 568.625
• Hydrophobic surface: 730.04
• Hydrophilic surface: 200.586

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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