MMsINC Database Search


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MMsINC code: MMs00330598

Type: Tautomer
Formula: C₁₅H₁₄N₂S

SMILES:

S(Cc1nc2c(n1C)cccc2)c1ccccc1

InChI:

InChI=1/C15H14N2S/c1-17-14-10-6-5-9-13(14)16-15(17)11-18-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2933 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.31971	SlogP: 4.4912	Reactive groups: 0

Topological Properties
Globularity: 0.0603263	Sterimol/B1: 2.14758	Sterimol/B2: 3.69782	Sterimol/B3: 3.97704
Sterimol/B4: 6.57513	Sterimol/L: 16.1349

Surface and Volume Properties
Accessible surface: 492.71	Positive charged surface: 282.139	Negative charged surface: 210.57	Volume: 251.875
Hydrophobic surface: 436.072	Hydrophilic surface: 56.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00330597
ASINEX-ZINC04385922