MMsINC Database Search


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MMsINC code: MMs00851347

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O3S/c21-18(11-24-17-10-19-14-4-2-1-3-13(14)17)20-12-5-6-15-16(9-12)23-8-7-22-15/h1-6,9-10,19H,7-8,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6435 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.94221	SlogP: 3.6699	Reactive groups: 0

Topological Properties
Globularity: 0.0151204	Sterimol/B1: 2.47903	Sterimol/B2: 3.00735	Sterimol/B3: 3.45373
Sterimol/B4: 5.89591	Sterimol/L: 20.362

Surface and Volume Properties
Accessible surface: 590.162	Positive charged surface: 364.4	Negative charged surface: 219.918	Volume: 308.625
Hydrophobic surface: 450.228	Hydrophilic surface: 139.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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.