MMsINC Database Search


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MMsINC code: MMs00695422

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-2-26-16-13-11-15(12-14-16)21(25)23-18-8-4-3-7-17(18)22-24-19-9-5-6-10-20(19)27-22/h3-14H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.306 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -7.10323	SlogP: 5.6143	Reactive groups: 0

Topological Properties
Globularity: 0.0300784	Sterimol/B1: 2.60069	Sterimol/B2: 3.77656	Sterimol/B3: 5.91253
Sterimol/B4: 8.09813	Sterimol/L: 16.3969

Surface and Volume Properties
Accessible surface: 637.905	Positive charged surface: 367.31	Negative charged surface: 270.595	Volume: 354.375
Hydrophobic surface: 553.928	Hydrophilic surface: 83.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.