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PUBCHEM-ZINC00669734

 MMsINC code: MMs02724304
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C21H21N3O3S2/c1-15(2)17-6-3-16(4-7-17)5-12-20(25)23-18-8-10-19(11-9-18)29(26,27)24-21-22-13-14-28-21/h3-15H,1-2H3,(H,22,24)(H,23,25)/b12-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -6.49826  SlogP: 4.7192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242399  Sterimol/B1: 2.47683  Sterimol/B2: 4.46576  Sterimol/B3: 4.90889
  Sterimol/B4: 5.8293  Sterimol/L: 21.1078 
 
 Surface and Volume Properties
  Accessible surface: 701.888  Positive charged surface: 388.44  Negative charged surface: 313.448  Volume: 385
  Hydrophobic surface: 500.075  Hydrophilic surface: 201.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.