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ENAMINE-ZINC06607259

 MMsINC code: MMs01685306
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C21H24N2O5S/c1-28-21(25)19(14-16-8-3-2-4-9-16)22-20(24)17-10-7-11-18(15-17)29(26,27)23-12-5-6-13-23/h2-4,7-11,15,19H,5-6,12-14H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.23449  SlogP: 1.98517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129747  Sterimol/B1: 2.1887  Sterimol/B2: 2.92792  Sterimol/B3: 6.41963
  Sterimol/B4: 10.2389  Sterimol/L: 16.4607 
 
 Surface and Volume Properties
  Accessible surface: 688.844  Positive charged surface: 434.164  Negative charged surface: 254.68  Volume: 384.375
  Hydrophobic surface: 569.534  Hydrophilic surface: 119.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.