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PUBCHEM-ZINC03107653

 MMsINC code: MMs02995150
Type: Neutral
Formula: C18H18N4O4S2
SMILES:   s1c(nnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1)CC
InChI:   InChI=1/C18H18N4O4S2/c1-2-17-20-21-18(27-17)22-28(24,25)15-10-8-13(9-11-15)19-16(23)12-26-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,19,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=64.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.498 g/mol  logS: -5.2258  SlogP: 2.91877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227092  Sterimol/B1: 2.43515  Sterimol/B2: 3.52698  Sterimol/B3: 3.77154
  Sterimol/B4: 8.52372  Sterimol/L: 21.4002 
 
 Surface and Volume Properties
  Accessible surface: 690.033  Positive charged surface: 370.508  Negative charged surface: 319.525  Volume: 359.125
  Hydrophobic surface: 495.648  Hydrophilic surface: 194.385
 
 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.