MMsINC Database Search


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MMsINC code: MMs00504771

Type: Tautomer
Formula: C₁₉H₁₆N₂S

SMILES:

S(Cc1c2c(ccc1)cccc2)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H16N2S/c1-2-9-16-14(6-1)7-5-8-15(16)12-22-13-19-20-17-10-3-4-11-18(17)21-19/h1-11H,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8036 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -6.24762	SlogP: 5.6823	Reactive groups: 0

Topological Properties
Globularity: 0.067065	Sterimol/B1: 2.50204	Sterimol/B2: 3.0308	Sterimol/B3: 4.19935
Sterimol/B4: 7.11203	Sterimol/L: 16.6933

Surface and Volume Properties
Accessible surface: 565.068	Positive charged surface: 313.181	Negative charged surface: 241.948	Volume: 300.625
Hydrophobic surface: 482.081	Hydrophilic surface: 82.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00504770
CHEMBLOCK-ZINC00468719