MMsINC Database Search


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MMsINC code: MMs02636141

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1C

InChI:

InChI=1/C13H11ClN2O4S/c1-9-10(14)5-4-6-11(9)15-21(19,20)13-8-3-2-7-12(13)16(17)18/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7657 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -4.73171	SlogP: 3.35742	Reactive groups: 0

Topological Properties
Globularity: 0.14325	Sterimol/B1: 3.18486	Sterimol/B2: 3.76553	Sterimol/B3: 4.37907
Sterimol/B4: 6.03129	Sterimol/L: 13.4057

Surface and Volume Properties
Accessible surface: 475.198	Positive charged surface: 182.576	Negative charged surface: 292.622	Volume: 259.5
Hydrophobic surface: 354.922	Hydrophilic surface: 120.276

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.