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ENAMINE-ZINC06087741

 MMsINC code: MMs01655967
Type: Neutral
Formula: C21H20N2O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)c1cc3CCCc3cc1)C2=O
InChI:   InChI=1/C21H20N2O2S/c24-17(15-9-8-13-4-3-5-14(13)10-15)11-23-12-22-20-19(21(23)25)16-6-1-2-7-18(16)26-20/h8-10,12H,1-7,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.469 g/mol  logS: -6.49583  SlogP: 4.11398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521241  Sterimol/B1: 2.71515  Sterimol/B2: 4.1183  Sterimol/B3: 5.14594
  Sterimol/B4: 5.24633  Sterimol/L: 18.5777 
 
 Surface and Volume Properties
  Accessible surface: 613.256  Positive charged surface: 403.716  Negative charged surface: 209.539  Volume: 340.875
  Hydrophobic surface: 524.258  Hydrophilic surface: 88.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.