ENAMINE-ZINC03192846

MMsINC code: MMs01301884

• Type: Neutral
• Formula: C₂₇H₂₆ClN₃O₃S₃
• SMILES: Clc1ccc(S(=O)(=O)N2CCCC2C(=O)N2NC/3=C(CCC\C\3=C/c3sccc3)C2c2sccc2)cc1
• InChI: InChI=1/C27H26ClN3O3S3/c28-19-10-12-21(13-11-19)37(33,34)30-14-2-8-23(30)27(32)31-26(24-9-4-16-36-24)22-7-1-5-18(25(22)29-31)17-20-6-3-15-35-20/h3-4,6,9-13,15-17,23,26,29H,1-2,5,7-8,14H2/b18-17+/t23-,26+/m0/s1

Potential Energy
Epot(MMFF94)=153.581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.174 g/mol
• logS: -7.17123
• SlogP: 6.3213
• Reactive groups: 0

Topological Properties

• Globularity: 0.259761
• Sterimol/B1: 2.51079
• Sterimol/B2: 6.11889
• Sterimol/B3: 6.3575
• Sterimol/B4: 11.6757
• Sterimol/L: 17.1476

Surface and Volume Properties

• Accessible surface: 786.72
• Positive charged surface: 411.771
• Negative charged surface: 374.949
• Volume: 497.25
• Hydrophobic surface: 728.621
• Hydrophilic surface: 58.099

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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