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MMsINC code: MMs02923514

Type: Ionized
Formula: C₁₇H₁₈ClFN₃O₄S+

SMILES:

Clc1cc(F)ccc1C[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

InChI:

InChI=1/C17H17ClFN3O4S/c18-17-11-14(19)2-1-13(17)12-20-7-9-21(10-8-20)27(25,26)16-5-3-15(4-6-16)22(23)24/h1-6,11H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0234 kcal/mol

Physical Properties
Molecular Weight: 414.865 g/mol	logS: -4.90818	SlogP: 1.7431	Reactive groups: 0

Topological Properties
Globularity: 0.112152	Sterimol/B1: 3.32149	Sterimol/B2: 3.86532	Sterimol/B3: 5.36735
Sterimol/B4: 6.54363	Sterimol/L: 16.3862

Surface and Volume Properties
Accessible surface: 609.676	Positive charged surface: 286.051	Negative charged surface: 323.625	Volume: 346.5
Hydrophobic surface: 448.163	Hydrophilic surface: 161.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02923513
PUBCHEM-ZINC02779033