MMsINC Database Search


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MMsINC code: MMs00990177

Type: Tautomer
Formula: C₂₂H₁₅N₃S

SMILES:

s1cccc1-c1[nH]c(c(n1)-c1cc2c(nc1)cccc2)-c1ccccc1

InChI:

InChI=1/C22H15N3S/c1-2-7-15(8-3-1)20-21(25-22(24-20)19-11-6-12-26-19)17-13-16-9-4-5-10-18(16)23-14-17/h1-14H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.194 kcal/mol

Physical Properties
Molecular Weight: 353.449 g/mol	logS: -7.67621	SlogP: 6.0204	Reactive groups: 0

Topological Properties
Globularity: 0.0382456	Sterimol/B1: 2.42828	Sterimol/B2: 2.77826	Sterimol/B3: 3.43021
Sterimol/B4: 10.3596	Sterimol/L: 17.0531

Surface and Volume Properties
Accessible surface: 609.234	Positive charged surface: 316.974	Negative charged surface: 287.078	Volume: 338
Hydrophobic surface: 567.354	Hydrophilic surface: 41.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

search links for this molecule:

Parent related molecule:

MMs00990176
CHEMDIV-ZINC05125908