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ENAMINE-ZINC06111157

 MMsINC code: MMs01656584
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1c2N=CN(CC(=O)c3cc4CCCCc4cc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H20N2O2S/c1-12-13(2)25-19-18(12)20(24)22(11-21-19)10-17(23)16-8-7-14-5-3-4-6-15(14)9-16/h7-9,11H,3-6,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.3961  SlogP: 4.24218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577093  Sterimol/B1: 2.19727  Sterimol/B2: 2.58611  Sterimol/B3: 5.39014
  Sterimol/B4: 5.61333  Sterimol/L: 18.8678 
 
 Surface and Volume Properties
  Accessible surface: 596.175  Positive charged surface: 364.253  Negative charged surface: 231.922  Volume: 334.125
  Hydrophobic surface: 506.695  Hydrophilic surface: 89.48
 
 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.