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MMsINC code: MMs01281564

Type: Neutral
Formula: C₁₅H₁₂N₄O₂S

SMILES:

S\1\C(=C\c2ncccc2)\C(=O)N(CC=C)/C/1=C(/C(=O)N)\C#N

InChI:

InChI=1/C15H12N4O2S/c1-2-7-19-14(21)12(8-10-5-3-4-6-18-10)22-15(19)11(9-16)13(17)20/h2-6,8H,1,7H2,(H2,17,20)/b12-8-,15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.149 kcal/mol

Physical Properties
Molecular Weight: 312.353 g/mol	logS: -3.22526	SlogP: 1.40438	Reactive groups: 1

Topological Properties
Globularity: 0.0529326	Sterimol/B1: 2.27055	Sterimol/B2: 2.42352	Sterimol/B3: 4.4652
Sterimol/B4: 8.52249	Sterimol/L: 14.4613

Surface and Volume Properties
Accessible surface: 528.361	Positive charged surface: 293.806	Negative charged surface: 234.555	Volume: 281.625
Hydrophobic surface: 255.626	Hydrophilic surface: 272.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.