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PUBCHEM-ZINC02017104

 MMsINC code: MMs02852926
Type: Neutral
Formula: C15H17N5O6S
SMILES:   S(=O)(=O)(NC(=O)NCc1nc(nc(OC)n1)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C15H17N5O6S/c1-9-17-12(19-15(18-9)26-3)8-16-14(22)20-27(23,24)11-7-5-4-6-10(11)13(21)25-2/h4-7H,8H2,1-3H3,(H2,16,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.396 g/mol  logS: -3.34246  SlogP: 0.42972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11335  Sterimol/B1: 2.45755  Sterimol/B2: 4.11772  Sterimol/B3: 6.65181
  Sterimol/B4: 6.67145  Sterimol/L: 16.8383 
 
 Surface and Volume Properties
  Accessible surface: 647.015  Positive charged surface: 442.471  Negative charged surface: 204.544  Volume: 331.75
  Hydrophobic surface: 447.048  Hydrophilic surface: 199.967
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.