MMsINC Database Search


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MMsINC code: MMs01630902

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc3c(cc2)cccc3)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6241 kcal/mol

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

Topological Properties
Globularity: 0.206689	Sterimol/B1: 3.64658	Sterimol/B2: 4.09659	Sterimol/B3: 4.21579
Sterimol/B4: 6.33207	Sterimol/L: 13.8465

Surface and Volume Properties
Accessible surface: 537.61	Positive charged surface: 209.91	Negative charged surface: 319.071	Volume: 292
Hydrophobic surface: 384.249	Hydrophilic surface: 153.361

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.