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ENAMINE-ZINC03174324

 MMsINC code: MMs01295228
Type: Neutral
Formula: C17H17NO3S
SMILES:   S1(=O)(=O)CC(\N=C\c2cc(Oc3ccccc3)ccc2)CC1
InChI:   InChI=1/C17H17NO3S/c19-22(20)10-9-15(13-22)18-12-14-5-4-8-17(11-14)21-16-6-2-1-3-7-16/h1-8,11-12,15H,9-10,13H2/b18-12+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -3.73025  SlogP: 3.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643435  Sterimol/B1: 2.23376  Sterimol/B2: 2.97995  Sterimol/B3: 4.19033
  Sterimol/B4: 6.67521  Sterimol/L: 17.8123 
 
 Surface and Volume Properties
  Accessible surface: 573.437  Positive charged surface: 324.757  Negative charged surface: 248.679  Volume: 294.125
  Hydrophobic surface: 482.881  Hydrophilic surface: 90.556
 
 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.