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PUBCHEM-ZINC02831369

 MMsINC code: MMs02933292
Type: Neutral
Formula: C18H23N5O6S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(nc(OCCCC)n1)CC)c1ccccc1C(OC)=O
InChI:   InChI=1/C18H23N5O6S/c1-4-6-11-29-18-20-14(5-2)19-16(22-18)21-17(25)23-30(26,27)13-10-8-7-9-12(13)15(24)28-3/h7-10H,4-6,11H2,1-3H3,(H2,19,20,21,22,23,25)

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Potential Energy
Epot(MMFF94)=-47.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.477 g/mol  logS: -5.41431  SlogP: 1.90987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104243  Sterimol/B1: 2.3738  Sterimol/B2: 3.76102  Sterimol/B3: 4.97272
  Sterimol/B4: 12.6359  Sterimol/L: 14.7378 
 
 Surface and Volume Properties
  Accessible surface: 697.59  Positive charged surface: 479.378  Negative charged surface: 218.211  Volume: 383.75
  Hydrophobic surface: 463.844  Hydrophilic surface: 233.746
 
 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.