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CHEMDIV-ZINC01120787

 MMsINC code: MMs00863029
Type: Neutral
Formula: C21H21N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2(CCOCC2)c2ccccc2)cc1
InChI:   InChI=1/C21H21N3O4S2/c25-19(21(10-13-28-14-11-21)16-4-2-1-3-5-16)23-17-6-8-18(9-7-17)30(26,27)24-20-22-12-15-29-20/h1-9,12,15H,10-11,13-14H2,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=91.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.548 g/mol  logS: -4.99369  SlogP: 3.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908154  Sterimol/B1: 2.65338  Sterimol/B2: 3.41486  Sterimol/B3: 4.2335
  Sterimol/B4: 8.15276  Sterimol/L: 16.2736 
 
 Surface and Volume Properties
  Accessible surface: 662.431  Positive charged surface: 389.563  Negative charged surface: 272.868  Volume: 382.5
  Hydrophobic surface: 519.21  Hydrophilic surface: 143.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.