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ENAMINE-ZINC03276097

 MMsINC code: MMs01345276
Type: Neutral
Formula: C20H14N2O4S2
SMILES:   s1cccc1S(=O)(=O)\N=C/1\C=C(Nc2ccc(O)cc2)C(=O)c2c\1cccc2
InChI:   InChI=1/C20H14N2O4S2/c23-14-9-7-13(8-10-14)21-18-12-17(15-4-1-2-5-16(15)20(18)24)22-28(25,26)19-6-3-11-27-19/h1-12,21,23H/b22-17+

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Potential Energy
Epot(MMFF94)=115.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -6.05049  SlogP: 3.824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820382  Sterimol/B1: 2.97175  Sterimol/B2: 3.49476  Sterimol/B3: 4.09667
  Sterimol/B4: 8.4167  Sterimol/L: 17.8766 
 
 Surface and Volume Properties
  Accessible surface: 635.441  Positive charged surface: 298.292  Negative charged surface: 337.149  Volume: 348.125
  Hydrophobic surface: 479.976  Hydrophilic surface: 155.465
 
 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.