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ENAMINE-ZINC02633052

 MMsINC code: MMs01263623
Type: Neutral
Formula: C22H23N5O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CNC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C22H23N5O4S/c1-14-5-4-6-17(11-14)21(29)23-13-20(28)26-18-7-9-19(10-8-18)32(30,31)27-22-24-15(2)12-16(3)25-22/h4-12H,13H2,1-3H3,(H,23,29)(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.523 g/mol  logS: -5.79458  SlogP: 2.57116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269201  Sterimol/B1: 3.74946  Sterimol/B2: 4.07609  Sterimol/B3: 4.63486
  Sterimol/B4: 6.4994  Sterimol/L: 23.3464 
 
 Surface and Volume Properties
  Accessible surface: 741.572  Positive charged surface: 427.179  Negative charged surface: 314.393  Volume: 410
  Hydrophobic surface: 539.053  Hydrophilic surface: 202.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.