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KEYORGANICS-ZINC04013572

 MMsINC code: MMs02116032
Type: Neutral
Formula: C14H18N4O3S
SMILES:   s1c2nccc(N(C)C)c2c(N\C=N\OC)c1C(OCC)=O
InChI:   InChI=1/C14H18N4O3S/c1-5-21-14(19)12-11(16-8-17-20-4)10-9(18(2)3)6-7-15-13(10)22-12/h6-8H,5H2,1-4H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -3.50686  SlogP: 2.5406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12793  Sterimol/B1: 2.93051  Sterimol/B2: 3.48922  Sterimol/B3: 4.26286
  Sterimol/B4: 7.24036  Sterimol/L: 14.5889 
 
 Surface and Volume Properties
  Accessible surface: 555.549  Positive charged surface: 430.31  Negative charged surface: 121.799  Volume: 295.875
  Hydrophobic surface: 450.403  Hydrophilic surface: 105.146
 
 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.