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PUBCHEM-ZINC01773473

 MMsINC code: MMs02820488
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(cc2)CC)cc1
InChI:   InChI=1/C21H23N3O4S2/c1-2-16-5-9-18(10-6-16)28-14-3-4-20(25)23-17-7-11-19(12-8-17)30(26,27)24-21-22-13-15-29-21/h5-13,15H,2-4,14H2,1H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -5.63773  SlogP: 4.30397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017307  Sterimol/B1: 2.91569  Sterimol/B2: 4.37691  Sterimol/B3: 4.384
  Sterimol/B4: 5.7104  Sterimol/L: 24.0354 
 
 Surface and Volume Properties
  Accessible surface: 739.566  Positive charged surface: 448.626  Negative charged surface: 290.94  Volume: 401
  Hydrophobic surface: 552.126  Hydrophilic surface: 187.44
 
 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.