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NCID-ZINC05809856

 MMsINC code: MMs02499606
Type: Neutral
Formula: C21H25N3O6S
SMILES:   S(=O)(=O)(N(CCC(=O)NCCCC)C(O)=O)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C21H25N3O6S/c1-2-3-14-22-19(25)13-15-24(21(27)28)31(29,30)18-11-9-17(10-12-18)23-20(26)16-7-5-4-6-8-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)(H,23,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.512 g/mol  logS: -4.43724  SlogP: 2.914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415935  Sterimol/B1: 1.98948  Sterimol/B2: 3.98481  Sterimol/B3: 4.26164
  Sterimol/B4: 11.733  Sterimol/L: 19.2531 
 
 Surface and Volume Properties
  Accessible surface: 734.152  Positive charged surface: 428.861  Negative charged surface: 305.291  Volume: 402.875
  Hydrophobic surface: 498.016  Hydrophilic surface: 236.136
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.