MMsINC Database Search


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MMsINC code: MMs02167856

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

s1c(nc(C)c1C(=O)Nc1cc2OCCOc2cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3342 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.62607	SlogP: 4.14202	Reactive groups: 0

Topological Properties
Globularity: 0.0167719	Sterimol/B1: 2.11694	Sterimol/B2: 2.36093	Sterimol/B3: 3.72609
Sterimol/B4: 7.40689	Sterimol/L: 19.857

Surface and Volume Properties
Accessible surface: 600.623	Positive charged surface: 372.323	Negative charged surface: 228.3	Volume: 322
Hydrophobic surface: 534.016	Hydrophilic surface: 66.607

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.