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PUBCHEM-ZINC00900590

 MMsINC code: MMs02742145
Type: Neutral
Formula: C15H15ClN4O6S
SMILES:   Clc1nc(nc(OC)c1)NC(=O)NS(=O)(=O)c1ccccc1C(OCC)=O
InChI:   InChI=1/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

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Potential Energy
Epot(MMFF94)=-30.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.826 g/mol  logS: -5.09587  SlogP: 1.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127307  Sterimol/B1: 2.48302  Sterimol/B2: 3.71682  Sterimol/B3: 5.37075
  Sterimol/B4: 9.62155  Sterimol/L: 14.6939 
 
 Surface and Volume Properties
  Accessible surface: 642.767  Positive charged surface: 379.144  Negative charged surface: 263.624  Volume: 331.5
  Hydrophobic surface: 447.625  Hydrophilic surface: 195.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.