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ENAMINE-ZINC06935197

 MMsINC code: MMs01713089
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCc1c3c([nH]c1)cccc3)cccc2)CC
InChI:   InChI=1/C22H25N3O3S/c1-2-29(27,28)25-15-18-8-4-3-7-16(18)13-21(25)22(26)23-12-11-17-14-24-20-10-6-5-9-19(17)20/h3-10,14,21,24H,2,11-13,15H2,1H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.0454  SlogP: 2.86954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464564  Sterimol/B1: 2.42005  Sterimol/B2: 3.31454  Sterimol/B3: 3.64874
  Sterimol/B4: 7.64324  Sterimol/L: 19.2518 
 
 Surface and Volume Properties
  Accessible surface: 642.132  Positive charged surface: 375.328  Negative charged surface: 262.508  Volume: 384.625
  Hydrophobic surface: 501.284  Hydrophilic surface: 140.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.