ASINEX-ZINC00886802

MMsINC code: MMs00208273

• Type: Neutral
• Formula: C₂₁H₂₂ClN₃O₃S
• SMILES: Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2c3c([nH]c2)cccc3)cc1
• InChI: InChI=1/C21H22ClN3O3S/c22-16-7-9-17(10-8-16)29(27,28)25-13-3-6-20(25)21(26)23-12-11-15-14-24-19-5-2-1-4-18(15)19/h1-2,4-5,7-10,14,20,24H,3,6,11-13H2,(H,23,26)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=70.3137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.944 g/mol
• logS: -4.87695
• SlogP: 3.33327
• Reactive groups: 0

Topological Properties

• Globularity: 0.051119
• Sterimol/B1: 3.80924
• Sterimol/B2: 4.07711
• Sterimol/B3: 4.3388
• Sterimol/B4: 6.53257
• Sterimol/L: 20.3973

Surface and Volume Properties

• Accessible surface: 697.163
• Positive charged surface: 379.646
• Negative charged surface: 312.798
• Volume: 386
• Hydrophobic surface: 574.204
• Hydrophilic surface: 122.959

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