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MMsINC code: MMs03434973

Type: Ionized
Formula: C₁₆H₁₁Cl₂N₂O₄S-

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H12Cl2N2O4S/c17-10-4-5-13(12(18)7-10)24-8-14(21)20-16(25)19-11-3-1-2-9(6-11)15(22)23/h1-7H,8H2,(H,22,23)(H2,19,20,21,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.559 kcal/mol

Physical Properties
Molecular Weight: 398.246 g/mol	logS: -6.59361	SlogP: 2.2489	Reactive groups: 0

Topological Properties
Globularity: 0.0395664	Sterimol/B1: 2.54094	Sterimol/B2: 2.78303	Sterimol/B3: 4.5006
Sterimol/B4: 7.66298	Sterimol/L: 18.2078

Surface and Volume Properties
Accessible surface: 610.439	Positive charged surface: 227.501	Negative charged surface: 382.937	Volume: 325.375
Hydrophobic surface: 402.305	Hydrophilic surface: 208.134

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

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Parent related molecule:

MMs03434972
PUBCHEM-ZINC05898815