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MMsINC code: MMs03452141

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(\N=C(\S)/Nc1ccccc1)CC(O)=O

InChI:

InChI=1/C16H15ClN2O2S/c17-12-8-6-11(7-9-12)14(10-15(20)21)19-16(22)18-13-4-2-1-3-5-13/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4958 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.10611	SlogP: 4.3492	Reactive groups: 0

Topological Properties
Globularity: 0.103252	Sterimol/B1: 3.28569	Sterimol/B2: 4.34872	Sterimol/B3: 4.98841
Sterimol/B4: 7.7771	Sterimol/L: 14.7529

Surface and Volume Properties
Accessible surface: 566.4	Positive charged surface: 279.324	Negative charged surface: 287.077	Volume: 297.75
Hydrophobic surface: 414.339	Hydrophilic surface: 152.061

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03452142
PUBCHEM-ZINC05934352