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ENAMINE-ZINC03397074

 MMsINC code: MMs01417722
Type: Neutral
Formula: C24H21F2N3O7S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC(=O)N1CCN(CC1)C(=O)c1occc1)=O)c1cc
(F)c(F)cc1
InChI:   InChI=1/C24H21F2N3O7S/c25-19-7-6-18(14-20(19)26)37(33,34)27-17-4-1-3-16(13-17)24(32)36-15-22(30)28-8-10-29(11-9-28)23(31)21-5-2-12-35-21/h1-7,12-14,27H,8-11,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.508 g/mol  logS: -5.81988  SlogP: 2.5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533405  Sterimol/B1: 2.097  Sterimol/B2: 3.62664  Sterimol/B3: 4.85688
  Sterimol/B4: 8.4873  Sterimol/L: 22.9569 
 
 Surface and Volume Properties
  Accessible surface: 788.938  Positive charged surface: 423.883  Negative charged surface: 365.055  Volume: 440.625
  Hydrophobic surface: 599.159  Hydrophilic surface: 189.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.