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NCID-ZINC06010339

 MMsINC code: MMs02517135
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S1CC(OCCO)N2C1=NC(=O)C(CC)=C2Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H22N2O3S/c1-2-16-18(12-15-8-5-7-14-6-3-4-9-17(14)15)23-19(26-11-10-24)13-27-21(23)22-20(16)25/h3-9,19,24H,2,10-13H2,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.11634  SlogP: 3.32637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306683  Sterimol/B1: 2.93772  Sterimol/B2: 3.15559  Sterimol/B3: 6.57624
  Sterimol/B4: 9.083  Sterimol/L: 13.3568 
 
 Surface and Volume Properties
  Accessible surface: 559.79  Positive charged surface: 334.695  Negative charged surface: 219.595  Volume: 352.875
  Hydrophobic surface: 393.34  Hydrophilic surface: 166.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.