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ENAMINE-ZINC03248635

 MMsINC code: MMs01329318
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)N1CCCc2c1cccc2)C
InChI:   InChI=1/C22H22N2O3S/c1-28-14-12-19(24-20(25)16-9-3-4-10-17(16)21(24)26)22(27)23-13-6-8-15-7-2-5-11-18(15)23/h2-5,7,9-11,19H,6,8,12-14H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.40446  SlogP: 3.38367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101349  Sterimol/B1: 2.31738  Sterimol/B2: 2.82257  Sterimol/B3: 5.19265
  Sterimol/B4: 10.0956  Sterimol/L: 15.8447 
 
 Surface and Volume Properties
  Accessible surface: 649.217  Positive charged surface: 366.201  Negative charged surface: 283.016  Volume: 368.875
  Hydrophobic surface: 537.478  Hydrophilic surface: 111.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.