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ENAMINE-ZINC03274213

 MMsINC code: MMs01344408
Type: Tautomer
Formula: C21H15N3O3S
SMILES:   s1ccnc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H15N3O3S/c1-13(25)14-6-8-15(9-7-14)23-12-18-16-4-2-3-5-17(16)19(26)24(20(18)27)21-22-10-11-28-21/h2-12,23H,1H3/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.435 g/mol  logS: -5.41519  SlogP: 3.9857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137813  Sterimol/B1: 2.51523  Sterimol/B2: 3.48468  Sterimol/B3: 4.37431
  Sterimol/B4: 8.38222  Sterimol/L: 18.6744 
 
 Surface and Volume Properties
  Accessible surface: 613.882  Positive charged surface: 318.073  Negative charged surface: 295.809  Volume: 343.625
  Hydrophobic surface: 492.662  Hydrophilic surface: 121.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01344407
ENAMINE-ZINC03274213