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ENAMINE-ZINC03304775

 MMsINC code: MMs01360466
Type: Neutral
Formula: C23H24N4O5S3
SMILES:   s1c2cc(OCC)ccc2nc1NC(=S)NC(=O)\C=C\c1ccc(S(=O)(=O)N2CCOCC2)c
c1
InChI:   InChI=1/C23H24N4O5S3/c1-2-32-17-6-9-19-20(15-17)34-23(24-19)26-22(33)25-21(28)10-5-16-3-7-18(8-4-16)35(29,30)27-11-13-31-14-12-27/h3-10,15H,2,11-14H2,1H3,(H2,24,25,26,28,33)/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.666 g/mol  logS: -7.19366  SlogP: 3.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149386  Sterimol/B1: 3.2537  Sterimol/B2: 4.16962  Sterimol/B3: 4.50214
  Sterimol/B4: 5.07987  Sterimol/L: 27.5944 
 
 Surface and Volume Properties
  Accessible surface: 819.968  Positive charged surface: 486.397  Negative charged surface: 333.572  Volume: 459.125
  Hydrophobic surface: 579.268  Hydrophilic surface: 240.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.