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PUBCHEM-ZINC05848344

 MMsINC code: MMs03415142
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-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -3.22526  SlogP: 1.40438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473811  Sterimol/B1: 2.097  Sterimol/B2: 2.31584  Sterimol/B3: 4.21678
  Sterimol/B4: 8.2229  Sterimol/L: 15.2251 
 
 Surface and Volume Properties
  Accessible surface: 517.184  Positive charged surface: 299.482  Negative charged surface: 217.701  Volume: 277.5
  Hydrophobic surface: 265.047  Hydrophilic surface: 252.137
 
 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.