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ENAMINE-ZINC03345176

 MMsINC code: MMs01385772
Type: Neutral
Formula: C25H21ClFN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)c2scc(n2)-c2ccc(F)cc2)C
)cc1
InChI:   InChI=1/C25H21ClFN3O3S2/c1-29(35(32,33)22-13-9-20(26)10-14-22)16-24(31)30(15-18-5-3-2-4-6-18)25-28-23(17-34-25)19-7-11-21(27)12-8-19/h2-14,17H,15-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.044 g/mol  logS: -7.8526  SlogP: 5.7229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961653  Sterimol/B1: 1.969  Sterimol/B2: 4.91805  Sterimol/B3: 6.3914
  Sterimol/B4: 8.66015  Sterimol/L: 20.4521 
 
 Surface and Volume Properties
  Accessible surface: 772.011  Positive charged surface: 353.042  Negative charged surface: 418.969  Volume: 458.125
  Hydrophobic surface: 686.6  Hydrophilic surface: 85.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.