MMsINC Database Search


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MMsINC code: MMs00065175

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C19H14N2O2S/c22-18(12-15-4-3-11-24-15)20-14-9-7-13(8-10-14)19-21-16-5-1-2-6-17(16)23-19/h1-11H,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0181 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -6.53868	SlogP: 4.73747	Reactive groups: 0

Topological Properties
Globularity: 0.0226478	Sterimol/B1: 3.05156	Sterimol/B2: 3.94381	Sterimol/B3: 4.3694
Sterimol/B4: 4.96237	Sterimol/L: 19.1351

Surface and Volume Properties
Accessible surface: 595.223	Positive charged surface: 319.843	Negative charged surface: 275.38	Volume: 311.5
Hydrophobic surface: 517.634	Hydrophilic surface: 77.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.