MMsINC Database Search


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MMsINC code: MMs01669699

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃S

SMILES:

Clc1ccc(SCC(OCC(=O)N(CCC#N)c2ccccc2)=O)cc1

InChI:

InChI=1/C19H17ClN2O3S/c20-15-7-9-17(10-8-15)26-14-19(24)25-13-18(23)22(12-4-11-21)16-5-2-1-3-6-16/h1-3,5-10H,4,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8149 kcal/mol

Physical Properties
Molecular Weight: 388.875 g/mol	logS: -5.69847	SlogP: 3.92218	Reactive groups: 1

Topological Properties
Globularity: 0.0308694	Sterimol/B1: 2.17517	Sterimol/B2: 3.51175	Sterimol/B3: 3.7804
Sterimol/B4: 9.29022	Sterimol/L: 20.2003

Surface and Volume Properties
Accessible surface: 664.183	Positive charged surface: 324.728	Negative charged surface: 339.454	Volume: 353
Hydrophobic surface: 480.062	Hydrophilic surface: 184.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.