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ENAMINE-ZINC04501168

 MMsINC code: MMs01543635
Type: Neutral
Formula: C21H23N5O2S
SMILES:   S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C21H23N5O2S/c1-16-4-2-3-5-19(16)26-15-22-24-21(26)29-14-20(27)23-17-6-8-18(9-7-17)25-10-12-28-13-11-25/h2-9,15H,10-14H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -5.70018  SlogP: 3.14312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424329  Sterimol/B1: 2.44859  Sterimol/B2: 5.07201  Sterimol/B3: 5.2637
  Sterimol/B4: 5.71149  Sterimol/L: 19.7763 
 
 Surface and Volume Properties
  Accessible surface: 692.666  Positive charged surface: 454.02  Negative charged surface: 238.646  Volume: 384.25
  Hydrophobic surface: 562.298  Hydrophilic surface: 130.368
 
 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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Ions/Tautomers related molecules: no related molecules available.