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MMsINC code: MMs00666926

Type: Ionized
Formula: C₁₆H₁₁Cl₂N₂O₄S-

SMILES:

Clc1cc(Cl)cc(C(=O)NC(=S)Nc2ccc(cc2)C(=O)[O-])c1OC

InChI:

InChI=1/C16H12Cl2N2O4S/c1-24-13-11(6-9(17)7-12(13)18)14(21)20-16(25)19-10-4-2-8(3-5-10)15(22)23/h2-7H,1H3,(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)=75.201 kcal/mol

Physical Properties
Molecular Weight: 398.246 g/mol	logS: -6.56717	SlogP: 2.4923	Reactive groups: 0

Topological Properties
Globularity: 0.056395	Sterimol/B1: 2.55402	Sterimol/B2: 2.57301	Sterimol/B3: 5.81356
Sterimol/B4: 8.32422	Sterimol/L: 17.735

Surface and Volume Properties
Accessible surface: 610.121	Positive charged surface: 232.941	Negative charged surface: 377.18	Volume: 326
Hydrophobic surface: 405.294	Hydrophilic surface: 204.827

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:

MMs00666925
CHEMBRIDGE-ZINC01130293