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ENAMINE-ZINC03432833

 MMsINC code: MMs01438656
Type: Neutral
Formula: C8H11N3O2S
SMILES:   s1ccnc1NC(=O)CCNC(=O)C
InChI:   InChI=1/C8H11N3O2S/c1-6(12)9-3-2-7(13)11-8-10-4-5-14-8/h4-5H,2-3H2,1H3,(H,9,12)(H,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -1.12019  SlogP: 0.6078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128837  Sterimol/B1: 2.37601  Sterimol/B2: 2.51215  Sterimol/B3: 3.15472
  Sterimol/B4: 3.5632  Sterimol/L: 15.4627 
 
 Surface and Volume Properties
  Accessible surface: 424.169  Positive charged surface: 271.5  Negative charged surface: 152.67  Volume: 190
  Hydrophobic surface: 289.407  Hydrophilic surface: 134.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.