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ENAMINE-ZINC06620085

 MMsINC code: MMs01686783
Type: Neutral
Formula: C14H18N6O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)Cn2nnnc2)ccc1
InChI:   InChI=1/C14H18N6O3S/c21-14(10-19-11-15-17-18-19)16-12-5-4-6-13(9-12)24(22,23)20-7-2-1-3-8-20/h4-6,9,11H,1-3,7-8,10H2,(H,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.403 g/mol  logS: -1.89361  SlogP: 0.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761922  Sterimol/B1: 2.3194  Sterimol/B2: 3.13742  Sterimol/B3: 4.88842
  Sterimol/B4: 7.46247  Sterimol/L: 16.5614 
 
 Surface and Volume Properties
  Accessible surface: 574.274  Positive charged surface: 345.528  Negative charged surface: 194.332  Volume: 304.625
  Hydrophobic surface: 433.516  Hydrophilic surface: 140.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.