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PUBCHEM-ZINC01778100

 MMsINC code: MMs02820584
Type: Neutral
Formula: C21H21N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(OCCC)cc2)cc1
InChI:   InChI=1/C21H21N3O4S2/c1-2-14-28-18-8-3-16(4-9-18)5-12-20(25)23-17-6-10-19(11-7-17)30(26,27)24-21-22-13-15-29-21/h3-13,15H,2,14H2,1H3,(H,22,24)(H,23,25)/b12-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.548 g/mol  logS: -5.57326  SlogP: 4.3846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014758  Sterimol/B1: 3.40544  Sterimol/B2: 3.43908  Sterimol/B3: 3.68279
  Sterimol/B4: 7.36883  Sterimol/L: 22.7389 
 
 Surface and Volume Properties
  Accessible surface: 733.299  Positive charged surface: 415.942  Negative charged surface: 317.356  Volume: 392.75
  Hydrophobic surface: 543.064  Hydrophilic surface: 190.235
 
 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.