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ENAMINE-ZINC06204059

 MMsINC code: MMs01659646
Type: Neutral
Formula: C15H17N5O2S
SMILES:   S(Cc1c(noc1C)C)c1nnnn1-c1cc(ccc1OC)C
InChI:   InChI=1/C15H17N5O2S/c1-9-5-6-14(21-4)13(7-9)20-15(16-18-19-20)23-8-12-10(2)17-22-11(12)3/h5-7H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.4 g/mol  logS: -4.2418  SlogP: 3.14286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14376  Sterimol/B1: 2.105  Sterimol/B2: 3.70285  Sterimol/B3: 5.27278
  Sterimol/B4: 8.37458  Sterimol/L: 14.4975 
 
 Surface and Volume Properties
  Accessible surface: 581.919  Positive charged surface: 324.908  Negative charged surface: 222.648  Volume: 302.25
  Hydrophobic surface: 490.473  Hydrophilic surface: 91.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.