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COMGENEX-ZINC04375240

 MMsINC code: MMs01133820
Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)\C=C\c1ccccc1)C(OCC)=O
InChI:   InChI=1/C21H26N2O3S/c1-3-5-9-14-23(20(24)13-12-17-10-7-6-8-11-17)15-19-22-18(16-27-19)21(25)26-4-2/h6-8,10-13,16H,3-5,9,14-15H2,1-2H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.82147  SlogP: 4.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617374  Sterimol/B1: 2.58157  Sterimol/B2: 3.71933  Sterimol/B3: 3.77736
  Sterimol/B4: 11.3471  Sterimol/L: 17.9051 
 
 Surface and Volume Properties
  Accessible surface: 726.562  Positive charged surface: 445.053  Negative charged surface: 281.509  Volume: 385.75
  Hydrophobic surface: 597.738  Hydrophilic surface: 128.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.