MMsINC Database Search


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MMsINC code: MMs02586342

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2c3c(ccc2)c([N+](=O)[O-])ccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9726 kcal/mol

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

Topological Properties
Globularity: 0.287748	Sterimol/B1: 2.55447	Sterimol/B2: 3.52208	Sterimol/B3: 6.83414
Sterimol/B4: 7.19378	Sterimol/L: 12.9091

Surface and Volume Properties
Accessible surface: 527.888	Positive charged surface: 188.31	Negative charged surface: 331.716	Volume: 292.875
Hydrophobic surface: 378.762	Hydrophilic surface: 149.126

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.