MMsINC Database Search


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MMsINC code: MMs00760337

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

s1cccc1CNc1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C16H18N2O3S/c19-16(20)14-10-12(17-11-13-2-1-9-22-13)3-4-15(14)18-5-7-21-8-6-18/h1-4,9-10,17H,5-8,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.004 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.9442	SlogP: 3.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0614863	Sterimol/B1: 3.02967	Sterimol/B2: 3.40276	Sterimol/B3: 4.44021
Sterimol/B4: 5.98548	Sterimol/L: 16.9298

Surface and Volume Properties
Accessible surface: 552.433	Positive charged surface: 360.881	Negative charged surface: 191.552	Volume: 294.25
Hydrophobic surface: 429.837	Hydrophilic surface: 122.596

Pharmacophoric Properties
Hydrogen bond donors: 3	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.