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ENAMINE-ZINC03329696

 MMsINC code: MMs01375850
Type: Neutral
Formula: C24H22N4O5S2
SMILES:   s1cc(c2c1ncnc2OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)-c1ccccc1
InChI:   InChI=1/C24H22N4O5S2/c29-21(27-18-6-8-19(9-7-18)35(30,31)28-10-12-32-13-11-28)14-33-23-22-20(17-4-2-1-3-5-17)15-34-24(22)26-16-25-23/h1-9,15-16H,10-14H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.595 g/mol  logS: -7.54216  SlogP: 3.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420418  Sterimol/B1: 2.8799  Sterimol/B2: 3.241  Sterimol/B3: 4.92708
  Sterimol/B4: 8.76915  Sterimol/L: 21.0454 
 
 Surface and Volume Properties
  Accessible surface: 736.893  Positive charged surface: 465.387  Negative charged surface: 267.16  Volume: 439.75
  Hydrophobic surface: 569.466  Hydrophilic surface: 167.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.