MMsINC Database Search


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MMsINC code: MMs02782693

Type: Neutral
Formula: C₁₉H₁₂Cl₂O₄S

SMILES:

Clc1ccc(OC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1

InChI:

InChI=1/C19H12Cl2O4S/c20-14-3-7-16(8-4-14)25-19(22)13-1-9-17(10-2-13)26(23,24)18-11-5-15(21)6-12-18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6372 kcal/mol

Physical Properties
Molecular Weight: 407.273 g/mol	logS: -6.93207	SlogP: 5.0454	Reactive groups: 0

Topological Properties
Globularity: 0.0666509	Sterimol/B1: 2.92899	Sterimol/B2: 3.10612	Sterimol/B3: 4.96802
Sterimol/B4: 6.88013	Sterimol/L: 19.375

Surface and Volume Properties
Accessible surface: 625.71	Positive charged surface: 227.343	Negative charged surface: 398.367	Volume: 339.125
Hydrophobic surface: 538.844	Hydrophilic surface: 86.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.