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MMsINC code: MMs01135543

Type: Tautomer
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(CC(=O)c1ccccc1)c1ncc(n1Cc1ccc(OC)cc1)CO

InChI:

InChI=1/C20H20N2O3S/c1-25-18-9-7-15(8-10-18)12-22-17(13-23)11-21-20(22)26-14-19(24)16-5-3-2-4-6-16/h2-11,23H,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8547 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.34772	SlogP: 3.9401	Reactive groups: 0

Topological Properties
Globularity: 0.060864	Sterimol/B1: 2.23454	Sterimol/B2: 2.38556	Sterimol/B3: 5.42902
Sterimol/B4: 9.27229	Sterimol/L: 18.1822

Surface and Volume Properties
Accessible surface: 636.517	Positive charged surface: 415.954	Negative charged surface: 220.562	Volume: 352.25
Hydrophobic surface: 490.6	Hydrophilic surface: 145.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01135542
COMGENEX-ZINC04381493