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MMsINC code: MMs00420539

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₅S

SMILES:

Clc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2)c2c(cccc2)c1O

InChI:

InChI=1/C16H11ClN2O5S/c17-14-9-15(12-6-1-2-7-13(12)16(14)20)18-25(23,24)11-5-3-4-10(8-11)19(21)22/h1-9,18,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0002 kcal/mol

Physical Properties
Molecular Weight: 378.792 g/mol	logS: -6.08717	SlogP: 3.9078	Reactive groups: 0

Topological Properties
Globularity: 0.305984	Sterimol/B1: 2.55203	Sterimol/B2: 2.96982	Sterimol/B3: 5.94126
Sterimol/B4: 7.48423	Sterimol/L: 11.8207

Surface and Volume Properties
Accessible surface: 526.281	Positive charged surface: 200.449	Negative charged surface: 317.985	Volume: 298.125
Hydrophobic surface: 337.831	Hydrophilic surface: 188.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.