MMsINC Database Search


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MMsINC code: MMs01077977

Type: Neutral
Formula: C₁₉H₁₈ClNO₃S

SMILES:

Clc1ccccc1CNS(=O)(=O)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C19H18ClNO3S/c1-2-24-18-11-12-19(16-9-5-4-8-15(16)18)25(22,23)21-13-14-7-3-6-10-17(14)20/h3-12,21H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2591 kcal/mol

Physical Properties
Molecular Weight: 375.876 g/mol	logS: -5.98052	SlogP: 4.6368	Reactive groups: 0

Topological Properties
Globularity: 0.131366	Sterimol/B1: 3.05612	Sterimol/B2: 3.20141	Sterimol/B3: 6.64308
Sterimol/B4: 6.7685	Sterimol/L: 16.9919

Surface and Volume Properties
Accessible surface: 606.937	Positive charged surface: 312.283	Negative charged surface: 285.708	Volume: 333.875
Hydrophobic surface: 512.934	Hydrophilic surface: 94.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.