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ENAMINE-ZINC07007721

 MMsINC code: MMs01720288
Type: Neutral
Formula: C20H14N4O2S
SMILES:   s1c2ncnc(N\N=C\c3ccc(cc3)C(O)=O)c2cc1-c1ccccc1
InChI:   InChI=1/C20H14N4O2S/c25-20(26)15-8-6-13(7-9-15)11-23-24-18-16-10-17(14-4-2-1-3-5-14)27-19(16)22-12-21-18/h1-12H,(H,25,26)(H,21,22,24)/b23-11+

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Potential Energy
Epot(MMFF94)=94.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.424 g/mol  logS: -6.85054  SlogP: 4.5025  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05662e-07  Sterimol/B1: 2.18232  Sterimol/B2: 2.18768  Sterimol/B3: 3.0205
  Sterimol/B4: 8.22054  Sterimol/L: 21.0484 
 
 Surface and Volume Properties
  Accessible surface: 645.29  Positive charged surface: 342.634  Negative charged surface: 296.766  Volume: 343
  Hydrophobic surface: 428.689  Hydrophilic surface: 216.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01720289
ENAMINE-ZINC07007721