MMsINC Database Search


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MMsINC code: MMs00114807

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1C

InChI:

InChI=1/C13H11ClN2O4S/c1-9-6-7-10(8-11(9)14)15-21(19,20)13-5-3-2-4-12(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)=68.6747 kcal/mol

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

Topological Properties
Globularity: 0.143487	Sterimol/B1: 3.35433	Sterimol/B2: 3.75672	Sterimol/B3: 4.72153
Sterimol/B4: 5.93274	Sterimol/L: 12.1777

Surface and Volume Properties
Accessible surface: 471.464	Positive charged surface: 196.779	Negative charged surface: 274.685	Volume: 260.625
Hydrophobic surface: 340.232	Hydrophilic surface: 131.232

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.