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PUBCHEM-ZINC00419958

 MMsINC code: MMs02680480
Type: Neutral
Formula: C17H17N3OS
SMILES:   S(C)c1nnc(n1CCc1ccccc1)-c1ccccc1O
InChI:   InChI=1/C17H17N3OS/c1-22-17-19-18-16(14-9-5-6-10-15(14)21)20(17)12-11-13-7-3-2-4-8-13/h2-10,21H,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -5.65361  SlogP: 3.88167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987984  Sterimol/B1: 2.53288  Sterimol/B2: 3.34891  Sterimol/B3: 3.75313
  Sterimol/B4: 11.5685  Sterimol/L: 13.1527 
 
 Surface and Volume Properties
  Accessible surface: 551.312  Positive charged surface: 299.633  Negative charged surface: 251.679  Volume: 301.5
  Hydrophobic surface: 437.545  Hydrophilic surface: 113.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.