MMsINC Database Search


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MMsINC code: MMs02285504

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccccc1[N+](=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2829 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -4.64682	SlogP: 3.0733	Reactive groups: 0

Topological Properties
Globularity: 0.229138	Sterimol/B1: 2.10943	Sterimol/B2: 4.18872	Sterimol/B3: 4.88885
Sterimol/B4: 6.07752	Sterimol/L: 12.7615

Surface and Volume Properties
Accessible surface: 471.394	Positive charged surface: 214.949	Negative charged surface: 256.444	Volume: 261.5
Hydrophobic surface: 362.771	Hydrophilic surface: 108.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.