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ENAMINE-ZINC03420219

 MMsINC code: MMs01431473
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2c(N=C(NC2=O)CN(CCOc2ccccc2)C)cc1
InChI:   InChI=1/C16H17N3O2S/c1-19(8-9-21-12-5-3-2-4-6-12)11-14-17-13-7-10-22-15(13)16(20)18-14/h2-7,10H,8-9,11H2,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -3.74073  SlogP: 2.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080711  Sterimol/B1: 2.01415  Sterimol/B2: 3.57695  Sterimol/B3: 5.09864
  Sterimol/B4: 7.02236  Sterimol/L: 15.9038 
 
 Surface and Volume Properties
  Accessible surface: 559.627  Positive charged surface: 337.017  Negative charged surface: 222.611  Volume: 292.375
  Hydrophobic surface: 472.022  Hydrophilic surface: 87.605
 
 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


MMs01431474
ENAMINE-ZINC03420219