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CHEMDIV-ZINC00534406

 MMsINC code: MMs00854935
Type: Neutral
Formula: C17H17N3S
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(cc1)C
InChI:   InChI=1/C17H17N3S/c1-11-6-8-12(9-7-11)20-16-15-13-4-2-3-5-14(13)21-17(15)19-10-18-16/h6-10H,2-5H2,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.41 g/mol  logS: -6.04698  SlogP: 4.62206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315373  Sterimol/B1: 2.94999  Sterimol/B2: 2.95689  Sterimol/B3: 3.74249
  Sterimol/B4: 6.48566  Sterimol/L: 15.2921 
 
 Surface and Volume Properties
  Accessible surface: 523.091  Positive charged surface: 337.26  Negative charged surface: 180.272  Volume: 284.75
  Hydrophobic surface: 453.758  Hydrophilic surface: 69.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.