MMsINC Database Search


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MMsINC code: MMs02787015

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.416 kcal/mol

Physical Properties
Molecular Weight: 443.955 g/mol	logS: -4.54443	SlogP: 3.55117	Reactive groups: 0

Topological Properties
Globularity: 0.0754635	Sterimol/B1: 2.40434	Sterimol/B2: 4.10764	Sterimol/B3: 4.70815
Sterimol/B4: 11.9265	Sterimol/L: 17.6263

Surface and Volume Properties
Accessible surface: 719.506	Positive charged surface: 385.147	Negative charged surface: 334.36	Volume: 403.625
Hydrophobic surface: 607.223	Hydrophilic surface: 112.283

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.