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ENAMINE-ZINC06087723

 MMsINC code: MMs01655950
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)c1ccc(cc1C)C)C2=O
InChI:   InChI=1/C20H20N2O2S/c1-12-7-8-14(13(2)9-12)16(23)10-22-11-21-19-18(20(22)24)15-5-3-4-6-17(15)25-19/h7-9,11H,3-6,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.08265  SlogP: 4.24218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760282  Sterimol/B1: 3.43638  Sterimol/B2: 3.43719  Sterimol/B3: 5.15694
  Sterimol/B4: 6.05289  Sterimol/L: 18.1619 
 
 Surface and Volume Properties
  Accessible surface: 597.361  Positive charged surface: 384.343  Negative charged surface: 213.018  Volume: 334.375
  Hydrophobic surface: 520.75  Hydrophilic surface: 76.611
 
 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.