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ENAMINE-ZINC03371348

 MMsINC code: MMs01402052
Type: Neutral
Formula: C23H25FN2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCC(=O)N1CCCCC1)=O)cccc2)c1ccccc1F
InChI:   InChI=1/C23H25FN2O5S/c24-19-10-4-5-11-21(19)32(29,30)26-15-18-9-3-2-8-17(18)14-20(26)23(28)31-16-22(27)25-12-6-1-7-13-25/h2-5,8-11,20H,1,6-7,12-16H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.526 g/mol  logS: -4.77409  SlogP: 2.76337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894364  Sterimol/B1: 2.097  Sterimol/B2: 3.04859  Sterimol/B3: 5.71544
  Sterimol/B4: 9.28319  Sterimol/L: 18.2283 
 
 Surface and Volume Properties
  Accessible surface: 701.203  Positive charged surface: 443.491  Negative charged surface: 257.713  Volume: 407.5
  Hydrophobic surface: 599.465  Hydrophilic surface: 101.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.