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MMsINC code: MMs00518326

Type: Tautomer
Formula: C₂₃H₁₈N₄S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H18N4S/c1-3-9-16(10-4-1)21-22(17-11-5-2-6-12-17)27-23(26-21)28-15-20-24-18-13-7-8-14-19(18)25-20/h1-14H,15H2,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2218 kcal/mol

Physical Properties
Molecular Weight: 382.491 g/mol	logS: -8.42202	SlogP: 6.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0397611	Sterimol/B1: 3.04091	Sterimol/B2: 3.66589	Sterimol/B3: 4.20013
Sterimol/B4: 8.6961	Sterimol/L: 19.5559

Surface and Volume Properties
Accessible surface: 668.702	Positive charged surface: 375.953	Negative charged surface: 292.748	Volume: 368.375
Hydrophobic surface: 542.477	Hydrophilic surface: 126.225

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00518325
CHEMBLOCK-ZINC01408153