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ENAMINE-ZINC03374708

 MMsINC code: MMs01403655
Type: Neutral
Formula: C20H23N5O2S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(nc1)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C20H23N5O2S/c1-16-14-20(25(23-16)17-8-4-2-5-9-17)22-19-11-10-18(15-21-19)28(26,27)24-12-6-3-7-13-24/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -3.50459  SlogP: 3.49392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048397  Sterimol/B1: 1.969  Sterimol/B2: 3.55627  Sterimol/B3: 4.59866
  Sterimol/B4: 9.37766  Sterimol/L: 18.9057 
 
 Surface and Volume Properties
  Accessible surface: 666.075  Positive charged surface: 407.988  Negative charged surface: 258.087  Volume: 369.75
  Hydrophobic surface: 582.794  Hydrophilic surface: 83.281
 
 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.