MMsINC Database Search


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MMsINC code: MMs00088415

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S(CC)C=1NC(=O)CC(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C16H18N2O2S/c1-3-20-14-8-6-5-7-11(14)12-9-15(19)18-16(21-4-2)13(12)10-17/h5-8,12H,3-4,9H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4342 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.20877	SlogP: 3.17708	Reactive groups: 0

Topological Properties
Globularity: 0.119269	Sterimol/B1: 3.02187	Sterimol/B2: 3.76826	Sterimol/B3: 4.85347
Sterimol/B4: 7.04901	Sterimol/L: 15.9577

Surface and Volume Properties
Accessible surface: 547.065	Positive charged surface: 325.958	Negative charged surface: 221.107	Volume: 289.375
Hydrophobic surface: 356.504	Hydrophilic surface: 190.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.