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ENAMINE-ZINC03411128

 MMsINC code: MMs01425811
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1=NN(C)C(=O)c2c1cccc2)c1cc2c(cc1)c
ccc2
InChI:   InChI=1/C24H22N4O4S/c1-26-23(29)21-9-5-4-8-20(21)22(25-26)24(30)27-12-14-28(15-13-27)33(31,32)19-11-10-17-6-2-3-7-18(17)16-19/h2-11,16H,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -5.88666  SlogP: 2.1626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115899  Sterimol/B1: 2.16032  Sterimol/B2: 2.90542  Sterimol/B3: 6.37496
  Sterimol/B4: 7.82807  Sterimol/L: 18.7931 
 
 Surface and Volume Properties
  Accessible surface: 693.858  Positive charged surface: 415.484  Negative charged surface: 268.376  Volume: 409.875
  Hydrophobic surface: 569.041  Hydrophilic surface: 124.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.