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MMsINC code: MMs00195606

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C21H20ClN3O3S/c22-18-9-11-20(12-10-18)29(27,28)25(15-17-6-2-1-3-7-17)16-21(26)24-14-19-8-4-5-13-23-19/h1-13H,14-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2464 kcal/mol

Physical Properties
Molecular Weight: 429.928 g/mol	logS: -4.63588	SlogP: 3.7751	Reactive groups: 0

Topological Properties
Globularity: 0.0671828	Sterimol/B1: 2.3076	Sterimol/B2: 3.51521	Sterimol/B3: 3.8804
Sterimol/B4: 11.0197	Sterimol/L: 17.6184

Surface and Volume Properties
Accessible surface: 672.455	Positive charged surface: 366.299	Negative charged surface: 306.156	Volume: 386.5
Hydrophobic surface: 579.343	Hydrophilic surface: 93.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.