MMsINC Database Search


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MMsINC code: MMs00104945

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C13H11ClN2O4S/c1-9-8-10(14)6-7-11(9)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)=71.7213 kcal/mol

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

Topological Properties
Globularity: 0.146061	Sterimol/B1: 3.08821	Sterimol/B2: 3.76504	Sterimol/B3: 4.40613
Sterimol/B4: 7.16422	Sterimol/L: 12.2545

Surface and Volume Properties
Accessible surface: 483.015	Positive charged surface: 184.377	Negative charged surface: 298.638	Volume: 259.875
Hydrophobic surface: 360.375	Hydrophilic surface: 122.64

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.