MMsINC Database Search


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MMsINC code: MMs02233519

Type: Neutral
Formula: C₆H₅ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C6H5ClN2O4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H,(H2,8,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1332 kcal/mol

Physical Properties
Molecular Weight: 236.635 g/mol	logS: -3.13601	SlogP: 0.8956	Reactive groups: 0

Topological Properties
Globularity: 0.0980638	Sterimol/B1: 2.77257	Sterimol/B2: 2.84474	Sterimol/B3: 3.42289
Sterimol/B4: 6.04638	Sterimol/L: 11.2012

Surface and Volume Properties
Accessible surface: 359.906	Positive charged surface: 114.59	Negative charged surface: 245.317	Volume: 165.125
Hydrophobic surface: 178.368	Hydrophilic surface: 181.538

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

MMs02233520
NCID-ZINC01574310