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MMsINC code: MMs03787077

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₂S

SMILES:

Clc1ccc(cc1)C(\N=C(/S)\Nc1ccc(Cl)cc1)CC(O)=O

InChI:

InChI=1/C16H14Cl2N2O2S/c17-11-3-1-10(2-4-11)14(9-15(21)22)20-16(23)19-13-7-5-12(18)6-8-13/h1-8,14H,9H2,(H,21,22)(H2,19,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7814 kcal/mol

Physical Properties
Molecular Weight: 369.272 g/mol	logS: -5.8404	SlogP: 5.0026	Reactive groups: 0

Topological Properties
Globularity: 0.262093	Sterimol/B1: 4.15032	Sterimol/B2: 4.89934	Sterimol/B3: 5.76442
Sterimol/B4: 6.22917	Sterimol/L: 13.8267

Surface and Volume Properties
Accessible surface: 580.455	Positive charged surface: 250.258	Negative charged surface: 330.197	Volume: 312.5
Hydrophobic surface: 442.415	Hydrophilic surface: 138.04

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03787078
PUBCHEM-ZINC06536137