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ENAMINE-ZINC03444075

 MMsINC code: MMs01446113
Type: Neutral
Formula: C22H20N6O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C2=CN(c3nc(ccc3C2=O)C)CC)cc1
InChI:   InChI=1/C22H20N6O4S/c1-3-28-13-18(19(29)17-10-5-14(2)25-20(17)28)21(30)26-15-6-8-16(9-7-15)33(31,32)27-22-23-11-4-12-24-22/h4-13H,3H2,1-2H3,(H,26,30)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.506 g/mol  logS: -4.90479  SlogP: 2.52602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240227  Sterimol/B1: 2.46958  Sterimol/B2: 2.46983  Sterimol/B3: 4.44791
  Sterimol/B4: 8.32553  Sterimol/L: 19.6991 
 
 Surface and Volume Properties
  Accessible surface: 717.69  Positive charged surface: 446.26  Negative charged surface: 271.43  Volume: 404.625
  Hydrophobic surface: 499.494  Hydrophilic surface: 218.196
 
 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.