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PUBCHEM-ZINC03154713

 MMsINC code: MMs03002267
Type: Neutral
Formula: C20H19N5O6S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(nc(OCC)n1)-c1ccccc1)c1ccccc1C(OC)=O
InChI:   InChI=1/C20H19N5O6S/c1-3-31-20-22-16(13-9-5-4-6-10-13)21-18(24-20)23-19(27)25-32(28,29)15-12-8-7-11-14(15)17(26)30-2/h4-12H,3H2,1-2H3,(H2,21,22,23,24,25,27)

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Potential Energy
Epot(MMFF94)=-28.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.467 g/mol  logS: -7.18892  SlogP: 2.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815636  Sterimol/B1: 2.00893  Sterimol/B2: 4.14162  Sterimol/B3: 4.93115
  Sterimol/B4: 11.5718  Sterimol/L: 16.6341 
 
 Surface and Volume Properties
  Accessible surface: 718.595  Positive charged surface: 450.279  Negative charged surface: 262.931  Volume: 391
  Hydrophobic surface: 509.577  Hydrophilic surface: 209.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.