CHEMDIV-ZINC04919434

MMsINC code: MMs00967188

• Type: Neutral
• Formula: C₁₉H₂₂ClN₃O₃S
• SMILES: Clc1ccc(cc1)CCNC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1
• InChI: InChI=1/C19H22ClN3O3S/c20-17-7-5-15(6-8-17)9-11-22-19(24)16-3-2-12-23(14-16)27(25,26)18-4-1-10-21-13-18/h1,4-8,10,13,16H,2-3,9,11-12,14H2,(H,22,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=39.0971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.922 g/mol
• logS: -3.08539
• SlogP: 2.49457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628159
• Sterimol/B1: 2.43018
• Sterimol/B2: 3.40973
• Sterimol/B3: 4.6615
• Sterimol/B4: 8.02715
• Sterimol/L: 19.0858

Surface and Volume Properties

• Accessible surface: 655.878
• Positive charged surface: 381.111
• Negative charged surface: 274.767
• Volume: 364.5
• Hydrophobic surface: 543.09
• Hydrophilic surface: 112.788

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