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MMsINC code: MMs02762874

Type: Tautomer
Formula: C₂₁H₁₆N₄OS₂

SMILES:

s1c2c(nc1S\C(=C/c1c3c(n(c1)CCC(=O)N)cccc3)\C#N)cccc2

InChI:

InChI=1/C21H16N4OS2/c22-12-15(27-21-24-17-6-2-4-8-19(17)28-21)11-14-13-25(10-9-20(23)26)18-7-3-1-5-16(14)18/h1-8,11,13H,9-10H2,(H2,23,26)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7265 kcal/mol

Physical Properties
Molecular Weight: 404.518 g/mol	logS: -6.75416	SlogP: 5.04958	Reactive groups: 0

Topological Properties
Globularity: 0.137473	Sterimol/B1: 2.19264	Sterimol/B2: 3.21546	Sterimol/B3: 6.57237
Sterimol/B4: 9.74665	Sterimol/L: 15.4791

Surface and Volume Properties
Accessible surface: 666.286	Positive charged surface: 337.749	Negative charged surface: 322.767	Volume: 366.125
Hydrophobic surface: 455.128	Hydrophilic surface: 211.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs02762873
PUBCHEM-ZINC01063134