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ENAMINE-ZINC03279216

 MMsINC code: MMs01347007
Type: Neutral
Formula: C16H19N5O3S
SMILES:   S(Cc1c(noc1C)C)c1nnc(n1N)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H19N5O3S/c1-9-12(10(2)24-20-9)8-25-16-19-18-15(21(16)17)11-5-6-13(22-3)14(7-11)23-4/h5-7H,8,17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.426 g/mol  logS: -5.4139  SlogP: 2.83964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652117  Sterimol/B1: 2.33853  Sterimol/B2: 4.34196  Sterimol/B3: 5.14192
  Sterimol/B4: 6.61638  Sterimol/L: 18.818 
 
 Surface and Volume Properties
  Accessible surface: 622.559  Positive charged surface: 402.148  Negative charged surface: 220.41  Volume: 327.25
  Hydrophobic surface: 459.698  Hydrophilic surface: 162.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.