MMsINC Database Search


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MMsINC code: MMs02777032

Type: Neutral
Formula: C₁₉H₁₂ClNO₆S

SMILES:

Clc1ccc(OC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C19H12ClNO6S/c20-13-5-9-15(10-6-13)27-19(22)17-3-1-2-4-18(17)28(25,26)16-11-7-14(8-12-16)21(23)24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.468 kcal/mol

Physical Properties
Molecular Weight: 417.825 g/mol	logS: -6.98801	SlogP: 4.3002	Reactive groups: 0

Topological Properties
Globularity: 0.13642	Sterimol/B1: 2.38209	Sterimol/B2: 2.83507	Sterimol/B3: 5.56022
Sterimol/B4: 9.97902	Sterimol/L: 15.2565

Surface and Volume Properties
Accessible surface: 582.646	Positive charged surface: 212.915	Negative charged surface: 369.731	Volume: 336.375
Hydrophobic surface: 436.443	Hydrophilic surface: 146.203

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.