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ENAMINE-ZINC02654503

 MMsINC code: MMs01277802
Type: Neutral
Formula: C19H17ClN4O4S2
SMILES:   Clc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C19H17ClN4O4S2/c20-16-4-2-1-3-15(16)18(26)21-10-9-17(25)23-13-5-7-14(8-6-13)30(27,28)24-19-22-11-12-29-19/h1-8,11-12H,9-10H2,(H,21,26)(H,22,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.954 g/mol  logS: -5.27686  SlogP: 3.3559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179218  Sterimol/B1: 3.2532  Sterimol/B2: 3.41994  Sterimol/B3: 3.75813
  Sterimol/B4: 6.84709  Sterimol/L: 21.922 
 
 Surface and Volume Properties
  Accessible surface: 701.71  Positive charged surface: 366.471  Negative charged surface: 335.238  Volume: 382.625
  Hydrophobic surface: 512.751  Hydrophilic surface: 188.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.