MMsINC Database Search


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MMsINC code: MMs00060071

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S1CCN=C1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C11H12N2O2S/c1-15-9-4-2-3-8(7-9)10(14)13-11-12-5-6-16-11/h2-4,7H,5-6H2,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1052 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -3.26015	SlogP: 1.5278	Reactive groups: 0

Topological Properties
Globularity: 0.0107911	Sterimol/B1: 2.38128	Sterimol/B2: 2.3825	Sterimol/B3: 2.71091
Sterimol/B4: 5.29233	Sterimol/L: 14.9185

Surface and Volume Properties
Accessible surface: 448.655	Positive charged surface: 304.847	Negative charged surface: 143.808	Volume: 215.25
Hydrophobic surface: 331.635	Hydrophilic surface: 117.02

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.