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ENAMINE-ZINC06087742

 MMsINC code: MMs01655968
Type: Neutral
Formula: C22H22N2O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)c1cc3CCCCc3cc1)C2=O
InChI:   InChI=1/C22H22N2O2S/c25-18(16-10-9-14-5-1-2-6-15(14)11-16)12-24-13-23-21-20(22(24)26)17-7-3-4-8-19(17)27-21/h9-11,13H,1-8,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -7.01105  SlogP: 4.50408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519334  Sterimol/B1: 2.70018  Sterimol/B2: 3.76483  Sterimol/B3: 5.04513
  Sterimol/B4: 5.50908  Sterimol/L: 19.232 
 
 Surface and Volume Properties
  Accessible surface: 631.327  Positive charged surface: 422.853  Negative charged surface: 208.474  Volume: 355.875
  Hydrophobic surface: 541.685  Hydrophilic surface: 89.642
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.