MMsINC Database Search


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MMsINC code: MMs03036589

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(OC)cc1)C(OCC)=O

InChI:

InChI=1/C19H16N2O3S/c1-3-24-18(22)13-6-9-16-17(10-13)25-19-20-15(11-21(16)19)12-4-7-14(23-2)8-5-12/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2397 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -6.06726	SlogP: 4.1892	Reactive groups: 0

Topological Properties
Globularity: 0.00380202	Sterimol/B1: 2.0018	Sterimol/B2: 2.376	Sterimol/B3: 2.3763
Sterimol/B4: 7.49801	Sterimol/L: 21.2725

Surface and Volume Properties
Accessible surface: 616.053	Positive charged surface: 361.099	Negative charged surface: 254.954	Volume: 325.625
Hydrophobic surface: 501.71	Hydrophilic surface: 114.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.