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PEAKDALE-ZINC01495207

 MMsINC code: MMs02609165
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1c2c(cc1-c1cnc(nc1)N1CCC(O)CC1)cccc2
InChI:   InChI=1/C17H17N3OS/c21-14-5-7-20(8-6-14)17-18-10-13(11-19-17)16-9-12-3-1-2-4-15(12)22-16/h1-4,9-11,14,21H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -5.06234  SlogP: 3.3194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156535  Sterimol/B1: 2.64807  Sterimol/B2: 2.99811  Sterimol/B3: 3.39826
  Sterimol/B4: 4.85973  Sterimol/L: 18.7684 
 
 Surface and Volume Properties
  Accessible surface: 555.432  Positive charged surface: 367.404  Negative charged surface: 182.493  Volume: 290.75
  Hydrophobic surface: 470.482  Hydrophilic surface: 84.95
 
 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.