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ENAMINE-ZINC04501019

 MMsINC code: MMs01543486
Type: Neutral
Formula: C16H15N5O2S2
SMILES:   s1cccc1C(=O)NNC(=O)CSc1nncn1-c1ccccc1C
InChI:   InChI=1/C16H15N5O2S2/c1-11-5-2-3-6-12(11)21-10-17-20-16(21)25-9-14(22)18-19-15(23)13-7-4-8-24-13/h2-8,10H,9H2,1H3,(H,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.461 g/mol  logS: -5.51649  SlogP: 2.19052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388183  Sterimol/B1: 2.332  Sterimol/B2: 4.12624  Sterimol/B3: 5.83117
  Sterimol/B4: 5.8576  Sterimol/L: 19.0566 
 
 Surface and Volume Properties
  Accessible surface: 625.553  Positive charged surface: 309.763  Negative charged surface: 315.79  Volume: 329
  Hydrophobic surface: 453.898  Hydrophilic surface: 171.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.