MMsINC Database Search


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MMsINC code: MMs01702430

Type: Neutral
Formula: C₁₇H₁₂N₂OS

SMILES:

s1c2c(nc1\C=C\c1ccccc1OCC#N)cccc2

InChI:

InChI=1/C17H12N2OS/c18-11-12-20-15-7-3-1-5-13(15)9-10-17-19-14-6-2-4-8-16(14)21-17/h1-10H,12H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9159 kcal/mol

Physical Properties
Molecular Weight: 292.362 g/mol	logS: -4.57684	SlogP: 4.36908	Reactive groups: 0

Topological Properties
Globularity: 0.00271906	Sterimol/B1: 2.37347	Sterimol/B2: 2.37662	Sterimol/B3: 2.55221
Sterimol/B4: 9.37261	Sterimol/L: 15.9839

Surface and Volume Properties
Accessible surface: 546.538	Positive charged surface: 275.921	Negative charged surface: 270.617	Volume: 279.375
Hydrophobic surface: 416.9	Hydrophilic surface: 129.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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.