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ENAMINE-ZINC03554195

 MMsINC code: MMs01505466
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)=79.6563 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: 0.0470416  Sterimol/B1: 1.969  Sterimol/B2: 3.16425  Sterimol/B3: 4.50059
  Sterimol/B4: 10.0684  Sterimol/L: 20.025 
 
 Surface and Volume Properties
  Accessible surface: 716.354  Positive charged surface: 359.405  Negative charged surface: 356.949  Volume: 388.125
  Hydrophobic surface: 502.929  Hydrophilic surface: 213.425
 
 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.