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ENAMINE-ZINC04241809

 MMsINC code: MMs01536647
Type: Neutral
Formula: C16H16N4O2S3
SMILES:   S1CC(=O)N(CCNC(=O)CSc2nc(nc3c2cccc3)C)C1=S
InChI:   InChI=1/C16H16N4O2S3/c1-10-18-12-5-3-2-4-11(12)15(19-10)24-8-13(21)17-6-7-20-14(22)9-25-16(20)23/h2-5H,6-9H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.528 g/mol  logS: -6.53579  SlogP: 2.00682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252797  Sterimol/B1: 1.969  Sterimol/B2: 3.65032  Sterimol/B3: 5.36912
  Sterimol/B4: 8.62988  Sterimol/L: 19.5655 
 
 Surface and Volume Properties
  Accessible surface: 639.984  Positive charged surface: 340.259  Negative charged surface: 294.414  Volume: 336.75
  Hydrophobic surface: 376.23  Hydrophilic surface: 263.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.