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ENAMINE-ZINC07141097

 MMsINC code: MMs01722742
Type: Neutral
Formula: C23H21NO4S
SMILES:   s1cccc1\C=C\C(OC(C(=O)Nc1ccccc1OCC)c1ccccc1)=O
InChI:   InChI=1/C23H21NO4S/c1-2-27-20-13-7-6-12-19(20)24-23(26)22(17-9-4-3-5-10-17)28-21(25)15-14-18-11-8-16-29-18/h3-16,22H,2H2,1H3,(H,24,26)/b15-14+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.49 g/mol  logS: -6.22102  SlogP: 5.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136054  Sterimol/B1: 2.11783  Sterimol/B2: 4.37156  Sterimol/B3: 6.85784
  Sterimol/B4: 8.192  Sterimol/L: 19.1919 
 
 Surface and Volume Properties
  Accessible surface: 721.251  Positive charged surface: 385.211  Negative charged surface: 336.039  Volume: 386.375
  Hydrophobic surface: 636.024  Hydrophilic surface: 85.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.