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MMsINC code: MMs02951215

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₅S

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C19H20ClN3O5S/c20-18-12-15(23(25)26)8-11-17(18)19(24)21-13-6-9-16(10-7-13)29(27,28)22-14-4-2-1-3-5-14/h6-12,14,22H,1-5H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5592 kcal/mol

Physical Properties
Molecular Weight: 437.904 g/mol	logS: -6.18851	SlogP: 4.1115	Reactive groups: 0

Topological Properties
Globularity: 0.0416848	Sterimol/B1: 3.14134	Sterimol/B2: 3.95315	Sterimol/B3: 4.09701
Sterimol/B4: 6.31686	Sterimol/L: 19.7714

Surface and Volume Properties
Accessible surface: 656.428	Positive charged surface: 322.787	Negative charged surface: 333.641	Volume: 369.625
Hydrophobic surface: 475.645	Hydrophilic surface: 180.783

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.