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MMsINC code: MMs00498923

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂S

SMILES:

Clc1nc2c(cc1C1SCC(N1)C(O)=O)cccc2

InChI:

InChI=1/C13H11ClN2O2S/c14-11-8(12-16-10(6-19-12)13(17)18)5-7-3-1-2-4-9(7)15-11/h1-5,10,12,16H,6H2,(H,17,18)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8803 kcal/mol

Physical Properties
Molecular Weight: 294.762 g/mol	logS: -3.77676	SlogP: 2.7719	Reactive groups: 0

Topological Properties
Globularity: 0.0511637	Sterimol/B1: 2.47797	Sterimol/B2: 3.59885	Sterimol/B3: 3.68143
Sterimol/B4: 7.6818	Sterimol/L: 14.1619

Surface and Volume Properties
Accessible surface: 479.909	Positive charged surface: 226.793	Negative charged surface: 247.58	Volume: 246.25
Hydrophobic surface: 304.528	Hydrophilic surface: 175.381

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00498924
CHEMBLOCK-ZINC00108696