MMsINC Database Search


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MMsINC code: MMs03381904

Type: Neutral
Formula: C₁₂H₈ClN₃O₆S

SMILES:

Clc1cc([N+](=O)[O-])c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C12H8ClN3O6S/c13-8-5-6-9(11(7-8)16(19)20)14-23(21,22)12-4-2-1-3-10(12)15(17)18/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8644 kcal/mol

Physical Properties
Molecular Weight: 357.73 g/mol	logS: -5.36147	SlogP: 2.9572	Reactive groups: 0

Topological Properties
Globularity: 0.14915	Sterimol/B1: 3.29868	Sterimol/B2: 4.50381	Sterimol/B3: 4.92341
Sterimol/B4: 5.58175	Sterimol/L: 12.6308

Surface and Volume Properties
Accessible surface: 486.104	Positive charged surface: 142.312	Negative charged surface: 343.791	Volume: 259.625
Hydrophobic surface: 296.509	Hydrophilic surface: 189.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.