CHEMBRIDGE-ZINC02081422

MMsINC code: MMs00701781

• Type: Neutral
• Formula: C₂₈H₂₈ClN₃O₂S₂
• SMILES: Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1sc2CC(CCc2c1C(=O)N)C(CC)(C)C
• InChI: InChI=1/C28H28ClN3O2S2/c1-4-28(2,3)15-9-10-17-22(13-15)36-27(24(17)25(30)33)32-26(34)18-14-20(21-11-12-23(29)35-21)31-19-8-6-5-7-16(18)19/h5-8,11-12,14-15H,4,9-10,13H2,1-3H3,(H2,30,33)(H,32,34)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=141.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.136 g/mol
• logS: -10.8887
• SlogP: 7.57044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0184961
• Sterimol/B1: 2.88361
• Sterimol/B2: 3.83762
• Sterimol/B3: 5.09387
• Sterimol/B4: 9.43303
• Sterimol/L: 21.0042

Surface and Volume Properties

• Accessible surface: 807.071
• Positive charged surface: 418.841
• Negative charged surface: 383.883
• Volume: 487.625
• Hydrophobic surface: 619.502
• Hydrophilic surface: 187.569

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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