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ENAMINE-ZINC02630197

 MMsINC code: MMs01261663
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NC1CCC(O)CC1
InChI:   InChI=1/C20H20N2O2S/c23-14-9-7-13(8-10-14)21-20(24)16-12-18(19-6-3-11-25-19)22-17-5-2-1-4-15(16)17/h1-6,11-14,23H,7-10H2,(H,21,24)/t13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.89066  SlogP: 3.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355545  Sterimol/B1: 2.50051  Sterimol/B2: 3.21479  Sterimol/B3: 3.43892
  Sterimol/B4: 11.2534  Sterimol/L: 16.3177 
 
 Surface and Volume Properties
  Accessible surface: 608.851  Positive charged surface: 347.556  Negative charged surface: 255.76  Volume: 333.375
  Hydrophobic surface: 512.798  Hydrophilic surface: 96.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.