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ENAMINE-ZINC03304464

 MMsINC code: MMs01360301
Type: Neutral
Formula: C21H17N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)cc1
InChI:   InChI=1/C21H17N5O5S/c27-18-9-10-19(28)26(18)16-4-1-3-14(13-16)20(29)24-15-5-7-17(8-6-15)32(30,31)25-21-22-11-2-12-23-21/h1-8,11-13H,9-10H2,(H,24,29)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.463 g/mol  logS: -4.9174  SlogP: 2.1831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304296  Sterimol/B1: 2.5569  Sterimol/B2: 3.53332  Sterimol/B3: 4.06979
  Sterimol/B4: 8.27407  Sterimol/L: 20.7891 
 
 Surface and Volume Properties
  Accessible surface: 690.686  Positive charged surface: 386.25  Negative charged surface: 304.436  Volume: 383.875
  Hydrophobic surface: 460.965  Hydrophilic surface: 229.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.