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ENAMINE-ZINC00942863

 MMsINC code: MMs01236216
Type: Neutral
Formula: C21H17N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc
1
InChI:   InChI=1/C21H17N5O5S/c1-13(26-19(28)16-5-2-3-6-17(16)20(26)29)18(27)24-14-7-9-15(10-8-14)32(30,31)25-21-22-11-4-12-23-21/h2-13H,1H3,(H,24,27)(H,22,23,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.463 g/mol  logS: -5.42481  SlogP: 1.9006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830095  Sterimol/B1: 2.33519  Sterimol/B2: 2.88229  Sterimol/B3: 5.98105
  Sterimol/B4: 8.29996  Sterimol/L: 18.2775 
 
 Surface and Volume Properties
  Accessible surface: 685.261  Positive charged surface: 383.242  Negative charged surface: 302.019  Volume: 382.25
  Hydrophobic surface: 458.649  Hydrophilic surface: 226.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.