MMsINC Database Search


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MMsINC code: MMs01384466

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

S(c1ccccc1C#N)c1ccccc1C(OC(C#N)C)=O

InChI:

InChI=1/C17H12N2O2S/c1-12(10-18)21-17(20)14-7-3-5-9-16(14)22-15-8-4-2-6-13(15)11-19/h2-9,12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6031 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -5.66738	SlogP: 3.77837	Reactive groups: 0

Topological Properties
Globularity: 0.102896	Sterimol/B1: 2.28788	Sterimol/B2: 2.63159	Sterimol/B3: 6.0323
Sterimol/B4: 7.18067	Sterimol/L: 16.2168

Surface and Volume Properties
Accessible surface: 542.597	Positive charged surface: 276.058	Negative charged surface: 266.539	Volume: 290.625
Hydrophobic surface: 341.528	Hydrophilic surface: 201.069

Pharmacophoric Properties
Hydrogen bond donors: 0	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.