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ENAMINE-ZINC03560377

 MMsINC code: MMs01508631
Type: Neutral
Formula: C23H31N3O4S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1cc(ccc1)C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C23H31N3O4S/c1-3-12-26(13-4-2)31(28,29)20-9-7-8-19(18-20)23(27)24-21-10-5-6-11-22(21)25-14-16-30-17-15-25/h5-11,18H,3-4,12-17H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.584 g/mol  logS: -4.54528  SlogP: 3.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096569  Sterimol/B1: 2.49256  Sterimol/B2: 3.14331  Sterimol/B3: 6.70357
  Sterimol/B4: 7.46661  Sterimol/L: 18.4855 
 
 Surface and Volume Properties
  Accessible surface: 733.87  Positive charged surface: 490.763  Negative charged surface: 243.106  Volume: 426
  Hydrophobic surface: 587.125  Hydrophilic surface: 146.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.