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ENAMINE-ZINC03257885

 MMsINC code: MMs01334736
Type: Neutral
Formula: C22H21N3O4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)N(CCC#N)c2ccccc2)cc1
InChI:   InChI=1/C22H21N3O4S2/c1-24(31(27,28)22-9-5-16-30-22)18-10-12-20(13-11-18)29-17-21(26)25(15-6-14-23)19-7-3-2-4-8-19/h2-5,7-13,16H,6,15,17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.559 g/mol  logS: -5.28742  SlogP: 3.89888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446501  Sterimol/B1: 2.87828  Sterimol/B2: 3.50136  Sterimol/B3: 4.55653
  Sterimol/B4: 8.92379  Sterimol/L: 19.7597 
 
 Surface and Volume Properties
  Accessible surface: 719.756  Positive charged surface: 367.487  Negative charged surface: 352.269  Volume: 406.125
  Hydrophobic surface: 548.064  Hydrophilic surface: 171.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.