MMsINC Database Search


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MMsINC code: MMs00689527

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1cccc(NC(=O)c3cc(OC)ccc3)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.394 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.93649	SlogP: 5.53262	Reactive groups: 0

Topological Properties
Globularity: 0.0200156	Sterimol/B1: 2.92584	Sterimol/B2: 3.52911	Sterimol/B3: 3.74549
Sterimol/B4: 6.79938	Sterimol/L: 20.9882

Surface and Volume Properties
Accessible surface: 635.17	Positive charged surface: 365.017	Negative charged surface: 270.154	Volume: 354.5
Hydrophobic surface: 577.55	Hydrophilic surface: 57.62

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.