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MMsINC code: MMs01015752

Type: Tautomer
Formula: C₂₄H₂₁N₅S

SMILES:

s1cccc1-c1nn(cc1CNc1nc2c(n1CC=C)cccc2)-c1ccccc1

InChI:

InChI=1/C24H21N5S/c1-2-14-28-21-12-7-6-11-20(21)26-24(28)25-16-18-17-29(19-9-4-3-5-10-19)27-23(18)22-13-8-15-30-22/h2-13,15,17H,1,14,16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4419 kcal/mol

Physical Properties
Molecular Weight: 411.533 g/mol	logS: -6.53256	SlogP: 6.2814	Reactive groups: 0

Topological Properties
Globularity: 0.117212	Sterimol/B1: 2.097	Sterimol/B2: 5.43282	Sterimol/B3: 7.00671
Sterimol/B4: 7.50825	Sterimol/L: 18.851

Surface and Volume Properties
Accessible surface: 691.666	Positive charged surface: 383.982	Negative charged surface: 307.684	Volume: 402.375
Hydrophobic surface: 585.964	Hydrophilic surface: 105.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Parent related molecule:

MMs01015751
CHEMDIV-ZINC06752546