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PUBCHEM-ZINC06909074

 MMsINC code: MMs03899562
Type: Neutral
Formula: C17H12N6O2S
SMILES:   s1ccnc1N1c2n(c3c(n2)N(C)C(=O)NC3=O)C=C1c1ccccc1
InChI:   InChI=1/C17H12N6O2S/c1-21-13-12(14(24)20-16(21)25)22-9-11(10-5-3-2-4-6-10)23(15(22)19-13)17-18-7-8-26-17/h2-9H,1H3,(H,20,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.389 g/mol  logS: -4.87356  SlogP: 2.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342838  Sterimol/B1: 3.03429  Sterimol/B2: 3.38083  Sterimol/B3: 4.93701
  Sterimol/B4: 6.70048  Sterimol/L: 15.9681 
 
 Surface and Volume Properties
  Accessible surface: 559.119  Positive charged surface: 346.24  Negative charged surface: 212.879  Volume: 310.25
  Hydrophobic surface: 388.773  Hydrophilic surface: 170.346
 
 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.