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ENAMINE-ZINC03554197

 MMsINC code: MMs01505467
Type: Neutral
Formula: C21H20N2O5S2
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N(CCNC(=O)c2ccc(S(=O)(=O)C)cc2)C1=
O
InChI:   InChI=1/C21H20N2O5S2/c1-14-3-5-15(6-4-14)13-18-20(25)23(21(26)29-18)12-11-22-19(24)16-7-9-17(10-8-16)30(2,27)28/h3-10,13H,11-12H2,1-2H3,(H,22,24)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.532 g/mol  logS: -5.53975  SlogP: 2.86482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021588  Sterimol/B1: 2.86316  Sterimol/B2: 4.02735  Sterimol/B3: 4.38962
  Sterimol/B4: 4.42847  Sterimol/L: 24.2181 
 
 Surface and Volume Properties
  Accessible surface: 714.611  Positive charged surface: 360.174  Negative charged surface: 354.436  Volume: 389
  Hydrophobic surface: 498.036  Hydrophilic surface: 216.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.