MMsINC Database Search


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MMsINC code: MMs03679137

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S₂

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCSc1ncccc1

InChI:

InChI=1/C22H22ClN3O3S2/c1-17-9-11-18(12-10-17)31(28,29)26(20-7-3-2-6-19(20)23)16-21(27)24-14-15-30-22-8-4-5-13-25-22/h2-13H,14-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.434 kcal/mol

Physical Properties
Molecular Weight: 476.021 g/mol	logS: -6.37194	SlogP: 4.14722	Reactive groups: 0

Topological Properties
Globularity: 0.0429204	Sterimol/B1: 2.26111	Sterimol/B2: 3.21424	Sterimol/B3: 4.8242
Sterimol/B4: 10.276	Sterimol/L: 20.9613

Surface and Volume Properties
Accessible surface: 734.905	Positive charged surface: 419.176	Negative charged surface: 315.729	Volume: 421.75
Hydrophobic surface: 604.825	Hydrophilic surface: 130.08

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.