MMsINC Database Search


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MMsINC code: MMs00202065

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C22H22ClN3O3S/c23-19-9-11-21(12-10-19)30(28,29)26(15-13-18-6-2-1-3-7-18)17-22(27)25-16-20-8-4-5-14-24-20/h1-12,14H,13,15-17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9541 kcal/mol

Physical Properties
Molecular Weight: 443.955 g/mol	logS: -4.69735	SlogP: 3.55117	Reactive groups: 0

Topological Properties
Globularity: 0.0712413	Sterimol/B1: 2.40279	Sterimol/B2: 4.01231	Sterimol/B3: 4.78268
Sterimol/B4: 11.9445	Sterimol/L: 17.6459

Surface and Volume Properties
Accessible surface: 720.964	Positive charged surface: 373.478	Negative charged surface: 347.486	Volume: 404.125
Hydrophobic surface: 610.19	Hydrophilic surface: 110.774

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.