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ENAMINE-ZINC03444987

 MMsINC code: MMs01446725
Type: Neutral
Formula: C23H21FN4O2S
SMILES:   S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1CC1OCCC1)-c1ccc(F)cc1
InChI:   InChI=1/C23H21FN4O2S/c24-18-10-8-17(9-11-18)22-26-27-23(28(22)14-19-7-4-12-29-19)31-15-21-25-13-20(30-21)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,19H,4,7,12,14-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.511 g/mol  logS: -7.98562  SlogP: 5.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427018  Sterimol/B1: 3.15206  Sterimol/B2: 4.42209  Sterimol/B3: 4.96015
  Sterimol/B4: 6.20218  Sterimol/L: 21.1533 
 
 Surface and Volume Properties
  Accessible surface: 710.929  Positive charged surface: 429.226  Negative charged surface: 281.703  Volume: 398
  Hydrophobic surface: 609.163  Hydrophilic surface: 101.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.