MMsINC Database Search


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MMsINC code: MMs02530526

Type: Tautomer
Formula: C₁₅H₁₂N₂OS

SMILES:

s1c2c(cccc2)c(O)c1\C=N/Cc1ccncc1

InChI:

InChI=1/C15H12N2OS/c18-15-12-3-1-2-4-13(12)19-14(15)10-17-9-11-5-7-16-8-6-11/h1-8,10,18H,9H2/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9789 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -3.28692	SlogP: 3.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0572431	Sterimol/B1: 3.59465	Sterimol/B2: 3.69116	Sterimol/B3: 3.75545
Sterimol/B4: 5.27526	Sterimol/L: 15.566

Surface and Volume Properties
Accessible surface: 491.913	Positive charged surface: 308.399	Negative charged surface: 177.554	Volume: 251.5
Hydrophobic surface: 397.158	Hydrophilic surface: 94.755

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02530525
NIH-ZINC04082971