MMsINC Database Search


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MMsINC code: MMs00628210

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S1CCN=C1NC(=O)c1ccccc1OCC

InChI:

InChI=1/C12H14N2O2S/c1-2-16-10-6-4-3-5-9(10)11(15)14-12-13-7-8-17-12/h3-6H,2,7-8H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.009 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -3.58736	SlogP: 1.9179	Reactive groups: 0

Topological Properties
Globularity: 0.0175383	Sterimol/B1: 1.99059	Sterimol/B2: 2.38053	Sterimol/B3: 2.38336
Sterimol/B4: 8.87543	Sterimol/L: 12.9298

Surface and Volume Properties
Accessible surface: 475.971	Positive charged surface: 323.973	Negative charged surface: 151.998	Volume: 233.75
Hydrophobic surface: 354.099	Hydrophilic surface: 121.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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.