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ENAMINE-ZINC03305566

 MMsINC code: MMs01360888
Type: Neutral
Formula: C22H29N3O4S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)NC(=S)NCCC=1CCCCC=1
InChI:   InChI=1/C22H29N3O4S2/c26-21(24-22(30)23-13-12-18-4-2-1-3-5-18)11-8-19-6-9-20(10-7-19)31(27,28)25-14-16-29-17-15-25/h4,6-11H,1-3,5,12-17H2,(H2,23,24,26,30)/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.623 g/mol  logS: -5.67271  SlogP: 2.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226754  Sterimol/B1: 2.38355  Sterimol/B2: 3.73026  Sterimol/B3: 4.371
  Sterimol/B4: 7.2972  Sterimol/L: 25.0558 
 
 Surface and Volume Properties
  Accessible surface: 769.721  Positive charged surface: 504.269  Negative charged surface: 265.452  Volume: 427.875
  Hydrophobic surface: 570.121  Hydrophilic surface: 199.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.