MMsINC Database Search


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MMsINC code: MMs00106664

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S=C(N)\C(=C/c1cc(OCC)c(O)cc1)\C#N

InChI:

InChI=1/C12H12N2O2S/c1-2-16-11-6-8(3-4-10(11)15)5-9(7-13)12(14)17/h3-6,15H,2H2,1H3,(H2,14,17)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0625 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -3.59881	SlogP: 1.98398	Reactive groups: 0

Topological Properties
Globularity: 0.0954032	Sterimol/B1: 3.2739	Sterimol/B2: 3.41722	Sterimol/B3: 3.8065
Sterimol/B4: 5.84775	Sterimol/L: 13.5175

Surface and Volume Properties
Accessible surface: 479.348	Positive charged surface: 271.62	Negative charged surface: 207.728	Volume: 231
Hydrophobic surface: 211.316	Hydrophilic surface: 268.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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.