CHEMDIV-ZINC04919401

MMsINC code: MMs00967179

• Type: Neutral
• Formula: C₁₈H₂₀ClN₃O₃S
• SMILES: Clc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1
• InChI: InChI=1/C18H20ClN3O3S/c19-17-8-2-1-5-14(17)11-21-18(23)15-6-4-10-22(13-15)26(24,25)16-7-3-9-20-12-16/h1-3,5,7-9,12,15H,4,6,10-11,13H2,(H,21,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=31.8461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.895 g/mol
• logS: -3.02392
• SlogP: 2.7185
• Reactive groups: 0

Topological Properties

• Globularity: 0.114171
• Sterimol/B1: 3.69652
• Sterimol/B2: 3.72552
• Sterimol/B3: 4.36037
• Sterimol/B4: 6.79243
• Sterimol/L: 15.746

Surface and Volume Properties

• Accessible surface: 614.611
• Positive charged surface: 356.269
• Negative charged surface: 258.342
• Volume: 345.125
• Hydrophobic surface: 497.971
• Hydrophilic surface: 116.64

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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