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ENAMINE-ZINC03486508

 MMsINC code: MMs01468737
Type: Neutral
Formula: C14H19N5OS
SMILES:   S(CC(=O)Nc1ccccc1C(C)C)c1nnc(n1N)C
InChI:   InChI=1/C14H19N5OS/c1-9(2)11-6-4-5-7-12(11)16-13(20)8-21-14-18-17-10(3)19(14)15/h4-7,9H,8,15H2,1-3H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.406 g/mol  logS: -4.76608  SlogP: 2.15452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335783  Sterimol/B1: 3.22439  Sterimol/B2: 3.67633  Sterimol/B3: 3.92198
  Sterimol/B4: 6.32984  Sterimol/L: 16.7138 
 
 Surface and Volume Properties
  Accessible surface: 571.151  Positive charged surface: 353.015  Negative charged surface: 218.136  Volume: 289.875
  Hydrophobic surface: 361.98  Hydrophilic surface: 209.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.