MMsINC Database Search


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MMsINC code: MMs02233094

Type: Neutral
Formula: C₁₇H₁₄N₂OS₂

SMILES:

s1c2cc(\N=C\c3ccccc3O)ccc2nc1SCC=C

InChI:

InChI=1/C17H14N2OS2/c1-2-9-21-17-19-14-8-7-13(10-16(14)22-17)18-11-12-5-3-4-6-15(12)20/h2-8,10-11,20H,1,9H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6842 kcal/mol

Physical Properties
Molecular Weight: 326.444 g/mol	logS: -5.75215	SlogP: 5.0306	Reactive groups: 0

Topological Properties
Globularity: 0.0165276	Sterimol/B1: 2.46058	Sterimol/B2: 3.42905	Sterimol/B3: 3.79555
Sterimol/B4: 4.87567	Sterimol/L: 20.7186

Surface and Volume Properties
Accessible surface: 588.547	Positive charged surface: 314.369	Negative charged surface: 274.179	Volume: 304
Hydrophobic surface: 423.665	Hydrophilic surface: 164.882

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.