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MMsINC code: MMs00801894

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(Cl)c(OC)cc2)cc1C(O)=O

InChI:

InChI=1/C16H12Cl2N2O4S/c1-24-13-5-2-8(6-12(13)18)14(21)20-16(25)19-9-3-4-11(17)10(7-9)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.113 kcal/mol

Physical Properties
Molecular Weight: 399.254 g/mol	logS: -6.30672	SlogP: 3.827	Reactive groups: 0

Topological Properties
Globularity: 0.0181945	Sterimol/B1: 3.42099	Sterimol/B2: 3.50319	Sterimol/B3: 4.59928
Sterimol/B4: 5.21093	Sterimol/L: 19.8243

Surface and Volume Properties
Accessible surface: 603.685	Positive charged surface: 294.404	Negative charged surface: 309.281	Volume: 321.625
Hydrophobic surface: 408.692	Hydrophilic surface: 194.993

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00801895
CHEMBRIDGE-ZINC04845468