MMsINC Database Search


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MMsINC code: MMs01426859

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)\C=C\1/SCC(=O)N/1Cc1ccc(cc1)C#N

InChI:

InChI=1/C19H13ClN2O2S/c20-16-3-1-2-15(8-16)17(23)9-19-22(18(24)12-25-19)11-14-6-4-13(10-21)5-7-14/h1-9H,11-12H2/b19-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6704 kcal/mol

Physical Properties
Molecular Weight: 368.844 g/mol	logS: -6.37754	SlogP: 4.27778	Reactive groups: 1

Topological Properties
Globularity: 0.0936906	Sterimol/B1: 3.32893	Sterimol/B2: 4.60945	Sterimol/B3: 6.39393
Sterimol/B4: 6.47565	Sterimol/L: 14.5671

Surface and Volume Properties
Accessible surface: 583.214	Positive charged surface: 265.773	Negative charged surface: 317.441	Volume: 326.5
Hydrophobic surface: 397.529	Hydrophilic surface: 185.685

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.