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ENAMINE-ZINC02633583

 MMsINC code: MMs01264000
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C21H20N2O4S/c24-21(18-6-5-16-3-1-2-4-17(16)15-18)22-19-7-9-20(10-8-19)28(25,26)23-11-13-27-14-12-23/h1-10,15H,11-14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.43779  SlogP: 3.113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266664  Sterimol/B1: 3.09848  Sterimol/B2: 4.0995  Sterimol/B3: 4.11596
  Sterimol/B4: 4.6464  Sterimol/L: 20.485 
 
 Surface and Volume Properties
  Accessible surface: 640.465  Positive charged surface: 373.739  Negative charged surface: 255.242  Volume: 359.875
  Hydrophobic surface: 538.639  Hydrophilic surface: 101.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.