MMsINC Database Search


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MMsINC code: MMs01429083

Type: Neutral
Formula: C₁₅H₁₂ClFN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)Nc2cc([N+](=O)[O-])c(F)cc2)cc1

InChI:

InChI=1/C15H12ClFN2O5S/c16-10-1-4-12(5-2-10)25(23,24)8-7-15(20)18-11-3-6-13(17)14(9-11)19(21)22/h1-6,9H,7-8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3735 kcal/mol

Physical Properties
Molecular Weight: 386.787 g/mol	logS: -5.22342	SlogP: 3.1898	Reactive groups: 0

Topological Properties
Globularity: 0.0504306	Sterimol/B1: 2.82723	Sterimol/B2: 3.93294	Sterimol/B3: 4.90184
Sterimol/B4: 5.01331	Sterimol/L: 19.4892

Surface and Volume Properties
Accessible surface: 588.542	Positive charged surface: 231.896	Negative charged surface: 356.646	Volume: 302.5
Hydrophobic surface: 410.925	Hydrophilic surface: 177.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.