MMsINC Database Search


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MMsINC code: MMs01013532

Type: Neutral
Formula: C₁₉H₁₆N₂O₂S

SMILES:

s1cccc1-c1n(c2c(c1)cccc2)CC(=O)NCc1occc1

InChI:

InChI=1/C19H16N2O2S/c22-19(20-12-15-6-3-9-23-15)13-21-16-7-2-1-5-14(16)11-17(21)18-8-4-10-24-18/h1-11H,12-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5128 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.27856	SlogP: 4.812	Reactive groups: 0

Topological Properties
Globularity: 0.0394921	Sterimol/B1: 2.94542	Sterimol/B2: 3.0446	Sterimol/B3: 3.36524
Sterimol/B4: 10.2204	Sterimol/L: 15.7597

Surface and Volume Properties
Accessible surface: 589.576	Positive charged surface: 294.671	Negative charged surface: 289.061	Volume: 315.5
Hydrophobic surface: 537.361	Hydrophilic surface: 52.215

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