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ENAMINE-ZINC05013731

 MMsINC code: MMs01574206
Type: Neutral
Formula: C23H20N2O3S
SMILES:   s1cccc1\C=C/1\CCc2c\1nc1c(cccc1)c2C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C23H20N2O3S/c26-20(24-15-8-9-15)13-28-23(27)21-17-5-1-2-6-19(17)25-22-14(7-10-18(21)22)12-16-4-3-11-29-16/h1-6,11-12,15H,7-10,13H2,(H,24,26)/b14-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.36235  SlogP: 4.21847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381434  Sterimol/B1: 2.88305  Sterimol/B2: 3.32911  Sterimol/B3: 4.19237
  Sterimol/B4: 10.9326  Sterimol/L: 19.841 
 
 Surface and Volume Properties
  Accessible surface: 698.888  Positive charged surface: 387.105  Negative charged surface: 306.248  Volume: 378.375
  Hydrophobic surface: 551.134  Hydrophilic surface: 147.754
 
 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.