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ENAMINE-ZINC02616892

 MMsINC code: MMs01252980
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1c2CCC(Cc2cc1C(OCC(=O)NC(=O)NCc1ccccc1)=O)C
InChI:   InChI=1/C20H22N2O4S/c1-13-7-8-16-15(9-13)10-17(27-16)19(24)26-12-18(23)22-20(25)21-11-14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H2,21,22,23,25)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.34631  SlogP: 3.32204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165865  Sterimol/B1: 3.48351  Sterimol/B2: 3.65059  Sterimol/B3: 3.79821
  Sterimol/B4: 4.6788  Sterimol/L: 24.0034 
 
 Surface and Volume Properties
  Accessible surface: 693.989  Positive charged surface: 435.362  Negative charged surface: 258.627  Volume: 360
  Hydrophobic surface: 521.215  Hydrophilic surface: 172.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.