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MMsINC code: MMs00675811

Type: Ionized
Formula: C₁₇H₁₃Cl₂N₂O₄S-

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(Cl)c(OCC)cc2)ccc1C(=O)[O-]

InChI:

InChI=1/C17H14Cl2N2O4S/c1-2-25-14-6-3-9(7-13(14)19)15(22)21-17(26)20-10-4-5-11(16(23)24)12(18)8-10/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1734 kcal/mol

Physical Properties
Molecular Weight: 412.273 g/mol	logS: -6.89438	SlogP: 2.8824	Reactive groups: 0

Topological Properties
Globularity: 0.0227041	Sterimol/B1: 3.13314	Sterimol/B2: 3.37102	Sterimol/B3: 4.14497
Sterimol/B4: 6.36748	Sterimol/L: 20.8375

Surface and Volume Properties
Accessible surface: 656.928	Positive charged surface: 273.5	Negative charged surface: 383.428	Volume: 341.875
Hydrophobic surface: 430.262	Hydrophilic surface: 226.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00675810
CHEMBRIDGE-ZINC01160194