MMsINC Database Search


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MMsINC code: MMs01836221

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nccc2c1cccc2

InChI:

InChI=1/C19H16N2O3S/c22-18(21-10-13-5-6-16-17(9-13)24-12-23-16)11-25-19-15-4-2-1-3-14(15)7-8-20-19/h1-9H,10-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.543 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.23285	SlogP: 3.6384	Reactive groups: 0

Topological Properties
Globularity: 0.0294834	Sterimol/B1: 3.21708	Sterimol/B2: 3.57518	Sterimol/B3: 4.3365
Sterimol/B4: 5.4409	Sterimol/L: 20.2579

Surface and Volume Properties
Accessible surface: 612.022	Positive charged surface: 382.652	Negative charged surface: 218.299	Volume: 320.375
Hydrophobic surface: 470.07	Hydrophilic surface: 141.952

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.