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ENAMINE-ZINC03307891

 MMsINC code: MMs01362197
Type: Neutral
Formula: C25H23N5O4S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(N2CC(=O)C(c3[nH]c4c(n3)cccc4)
=C2N)cc1
InChI:   InChI=1/C25H23N5O4S/c1-2-34-18-11-7-16(8-12-18)29-35(32,33)19-13-9-17(10-14-19)30-15-22(31)23(24(30)26)25-27-20-5-3-4-6-21(20)28-25/h3-14,29H,2,15,26H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.556 g/mol  logS: -6.17961  SlogP: 3.479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538938  Sterimol/B1: 1.969  Sterimol/B2: 2.64981  Sterimol/B3: 5.19732
  Sterimol/B4: 11.6817  Sterimol/L: 17.7805 
 
 Surface and Volume Properties
  Accessible surface: 762.248  Positive charged surface: 465.48  Negative charged surface: 296.768  Volume: 436.25
  Hydrophobic surface: 535.027  Hydrophilic surface: 227.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.