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ENAMINE-ZINC03431181

 MMsINC code: MMs01437699
Type: Neutral
Formula: C24H24N4O6S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(=O)N(CC)C=2C(=O)NC(=O)N(CCCC)C=2N)C(=
O)c2c1cccc2
InChI:   InChI=1/C24H24N4O6S/c1-3-5-12-28-21(25)19(22(30)26-24(28)32)27(4-2)23(31)14-10-11-16-18(13-14)35(33,34)17-9-7-6-8-15(17)20(16)29/h6-11,13H,3-5,12,25H2,1-2H3,(H,26,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.544 g/mol  logS: -6.01648  SlogP: 2.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184047  Sterimol/B1: 2.45311  Sterimol/B2: 2.53865  Sterimol/B3: 6.47335
  Sterimol/B4: 10.796  Sterimol/L: 15.1685 
 
 Surface and Volume Properties
  Accessible surface: 709.818  Positive charged surface: 393.519  Negative charged surface: 316.3  Volume: 427.375
  Hydrophobic surface: 425.782  Hydrophilic surface: 284.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.