ENAMINE-ZINC07057451

MMsINC code: MMs01721209

• Type: Neutral
• Formula: C₂₁H₂₃ClN₂O₃S
• SMILES: Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NC2CCCc3c2cccc3)cc1
• InChI: InChI=1/C21H23ClN2O3S/c22-16-10-12-17(13-11-16)28(26,27)24-14-4-9-20(24)21(25)23-19-8-3-6-15-5-1-2-7-18(15)19/h1-2,5,7,10-13,19-20H,3-4,6,8-9,14H2,(H,23,25)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=81.1216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.945 g/mol
• logS: -5.42644
• SlogP: 3.78237
• Reactive groups: 0

Topological Properties

• Globularity: 0.061986
• Sterimol/B1: 3.86756
• Sterimol/B2: 4.00676
• Sterimol/B3: 4.10532
• Sterimol/B4: 7.08749
• Sterimol/L: 17.2962

Surface and Volume Properties

• Accessible surface: 641.026
• Positive charged surface: 356.707
• Negative charged surface: 284.319
• Volume: 377.5
• Hydrophobic surface: 575.438
• Hydrophilic surface: 65.588

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: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1