MMsINC Database Search


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MMsINC code: MMs01230996

Type: Neutral
Formula: C₁₁H₁₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C11H10N2O2S/c1-15-10-5-7(2-3-9(10)14)4-8(6-12)11(13)16/h2-5,14H,1H3,(H2,13,16)/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2939 kcal/mol

Physical Properties
Molecular Weight: 234.279 g/mol	logS: -3.2716	SlogP: 1.59388	Reactive groups: 0

Topological Properties
Globularity: 0.124516	Sterimol/B1: 2.55257	Sterimol/B2: 3.2517	Sterimol/B3: 3.31232
Sterimol/B4: 6.2994	Sterimol/L: 12.5336

Surface and Volume Properties
Accessible surface: 435.736	Positive charged surface: 251.01	Negative charged surface: 184.727	Volume: 213.75
Hydrophobic surface: 191.758	Hydrophilic surface: 243.978

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.