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ENAMINE-ZINC03368589

 MMsINC code: MMs01400263
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)NCCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H25N3O2S/c1-28-14-12-20(25-21(26)16-7-3-2-4-8-16)22(27)23-13-11-17-15-24-19-10-6-5-9-18(17)19/h2-10,15,20,24H,11-14H2,1H3,(H,23,27)(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.0165  SlogP: 3.37827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070356  Sterimol/B1: 2.40644  Sterimol/B2: 4.17734  Sterimol/B3: 5.1938
  Sterimol/B4: 10.1116  Sterimol/L: 19.7049 
 
 Surface and Volume Properties
  Accessible surface: 713.768  Positive charged surface: 414.282  Negative charged surface: 295.183  Volume: 386.875
  Hydrophobic surface: 564.312  Hydrophilic surface: 149.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.