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ENAMINE-ZINC03393605

 MMsINC code: MMs01415333
Type: Neutral
Formula: C21H20N2O5S2
SMILES:   s1cccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H20N2O5S2/c1-15-4-8-17(9-5-15)23-30(26,27)19-10-6-16(7-11-19)21(25)28-14-20(24)22-13-18-3-2-12-29-18/h2-12,23H,13-14H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=67.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.532 g/mol  logS: -5.64951  SlogP: 3.59692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440184  Sterimol/B1: 2.14184  Sterimol/B2: 3.97215  Sterimol/B3: 4.24275
  Sterimol/B4: 9.40218  Sterimol/L: 21.136 
 
 Surface and Volume Properties
  Accessible surface: 731.187  Positive charged surface: 386.699  Negative charged surface: 344.488  Volume: 391.125
  Hydrophobic surface: 554.833  Hydrophilic surface: 176.354
 
 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.