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ENAMINE-ZINC06114833

 MMsINC code: MMs01658384
Type: Neutral
Formula: C20H20N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)N(CC=C)CC=C)=O
InChI:   InChI=1/C20H20N2O4S/c1-3-10-22(11-4-2)18(23)14-26-20(25)15-7-5-8-16(13-15)21-19(24)17-9-6-12-27-17/h3-9,12-13H,1-2,10-11,14H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.60231  SlogP: 3.3578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236824  Sterimol/B1: 2.4095  Sterimol/B2: 3.68556  Sterimol/B3: 4.10168
  Sterimol/B4: 7.84309  Sterimol/L: 20.4094 
 
 Surface and Volume Properties
  Accessible surface: 676.395  Positive charged surface: 357.215  Negative charged surface: 319.18  Volume: 366.375
  Hydrophobic surface: 468.818  Hydrophilic surface: 207.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.