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PUBCHEM-ZINC06425928

 MMsINC code: MMs03725461
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1cc(nc1N1CCCCC1)-c1cc2N(C=C(C(O)=O)C(=O)c2cc1)CC
InChI:   InChI=1/C20H21N3O3S/c1-2-22-11-15(19(25)26)18(24)14-7-6-13(10-17(14)22)16-12-27-20(21-16)23-8-4-3-5-9-23/h6-7,10-12H,2-5,8-9H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=107.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.91936  SlogP: 3.7915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214903  Sterimol/B1: 2.02046  Sterimol/B2: 2.56962  Sterimol/B3: 4.21425
  Sterimol/B4: 7.79721  Sterimol/L: 19.018 
 
 Surface and Volume Properties
  Accessible surface: 617.858  Positive charged surface: 394.991  Negative charged surface: 222.866  Volume: 352.875
  Hydrophobic surface: 436.688  Hydrophilic surface: 181.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03725462
PUBCHEM-ZINC06425928