MMsINC Database Search


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MMsINC code: MMs00213326

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc2c(cc1C)cccc2

InChI:

InChI=1/C19H16N2O3S/c1-12-8-13-4-2-3-5-15(13)21-19(12)25-10-18(22)20-14-6-7-16-17(9-14)24-11-23-16/h2-9H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5743 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.41808	SlogP: 4.00272	Reactive groups: 0

Topological Properties
Globularity: 0.0109536	Sterimol/B1: 1.969	Sterimol/B2: 2.41433	Sterimol/B3: 3.12944
Sterimol/B4: 8.69507	Sterimol/L: 19.4936

Surface and Volume Properties
Accessible surface: 601.265	Positive charged surface: 363.855	Negative charged surface: 231.941	Volume: 321.5
Hydrophobic surface: 460.267	Hydrophilic surface: 140.998

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

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Ions/Tautomers related molecules: no related molecules available.