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MMsINC code: MMs03192224

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C16H15ClN2O2S/c17-13-5-1-12(2-6-13)10-18-16(22)19-14-7-3-11(4-8-14)9-15(20)21/h1-8H,9-10H2,(H,20,21)(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0399 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.17789	SlogP: 3.72007	Reactive groups: 0

Topological Properties
Globularity: 0.0376265	Sterimol/B1: 2.78187	Sterimol/B2: 3.65173	Sterimol/B3: 3.92667
Sterimol/B4: 4.80305	Sterimol/L: 20.1097

Surface and Volume Properties
Accessible surface: 583.753	Positive charged surface: 303.868	Negative charged surface: 279.885	Volume: 299.25
Hydrophobic surface: 398.27	Hydrophilic surface: 185.483

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03192225
PUBCHEM-ZINC05042084