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MMsINC code: MMs00910260

Type: Tautomer
Formula: C₁₉H₁₈N₂O₃S

SMILES:

s1c(CCC(O)=O)c(nc1Nc1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O3S/c1-24-15-9-7-13(8-10-15)18-16(11-12-17(22)23)25-19(21-18)20-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.304 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.98784	SlogP: 4.57947	Reactive groups: 0

Topological Properties
Globularity: 0.0735718	Sterimol/B1: 2.37156	Sterimol/B2: 2.7677	Sterimol/B3: 4.03956
Sterimol/B4: 9.24677	Sterimol/L: 15.367

Surface and Volume Properties
Accessible surface: 603.747	Positive charged surface: 367.486	Negative charged surface: 236.261	Volume: 331
Hydrophobic surface: 461.636	Hydrophilic surface: 142.111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00910259
CHEMDIV-ZINC03200625