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MMsINC code: MMs02119301

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)CSC1=NCCN1c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H15ClN2O2S/c18-14-5-1-12(2-6-14)11-23-17-19-9-10-20(17)15-7-3-13(4-8-15)16(21)22/h1-8H,9-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.37 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -5.24402	SlogP: 4.414	Reactive groups: 0

Topological Properties
Globularity: 0.103886	Sterimol/B1: 2.44659	Sterimol/B2: 4.90883	Sterimol/B3: 5.38523
Sterimol/B4: 6.67245	Sterimol/L: 15.8368

Surface and Volume Properties
Accessible surface: 591.44	Positive charged surface: 332.238	Negative charged surface: 259.201	Volume: 310.375
Hydrophobic surface: 449.272	Hydrophilic surface: 142.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02119302
KEYORGANICS-ZINC04051281