MMsINC Database Search


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MMsINC code: MMs01526482

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₄S

SMILES:

Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H11ClN2O4S/c17-14-9-8-12(19(20)21)10-16(14)24(22,23)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1221 kcal/mol

Physical Properties
Molecular Weight: 362.793 g/mol	logS: -6.44912	SlogP: 4.2022	Reactive groups: 0

Topological Properties
Globularity: 0.085318	Sterimol/B1: 3.76461	Sterimol/B2: 4.42457	Sterimol/B3: 4.43687
Sterimol/B4: 5.31592	Sterimol/L: 15.0804

Surface and Volume Properties
Accessible surface: 528.631	Positive charged surface: 182.828	Negative charged surface: 334.989	Volume: 292.25
Hydrophobic surface: 379.541	Hydrophilic surface: 149.09

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.