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ENAMINE-ZINC00900618

 MMsINC code: MMs01235880
Type: Neutral
Formula: C15H17N5O6S
SMILES:   S(=O)(=O)(NC(=O)N(C)c1nc(nc(OC)n1)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.396 g/mol  logS: -4.06235  SlogP: 0.50992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107043  Sterimol/B1: 2.5555  Sterimol/B2: 3.03583  Sterimol/B3: 5.63181
  Sterimol/B4: 8.22502  Sterimol/L: 14.6457 
 
 Surface and Volume Properties
  Accessible surface: 622.187  Positive charged surface: 437.29  Negative charged surface: 184.896  Volume: 333.125
  Hydrophobic surface: 462.67  Hydrophilic surface: 159.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.