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ENAMINE-ZINC04594872

 MMsINC code: MMs01549990
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C(OCC)=O)c1ccccc1)c1nnc(n1CC)-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-3-23-18(16-13-9-6-10-14-16)21-22-20(23)26-17(19(24)25-4-2)15-11-7-5-8-12-15/h5-14,17H,3-4H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -7.01668  SlogP: 4.7234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725254  Sterimol/B1: 2.24787  Sterimol/B2: 4.14288  Sterimol/B3: 4.21907
  Sterimol/B4: 9.22435  Sterimol/L: 18.6912 
 
 Surface and Volume Properties
  Accessible surface: 645.877  Positive charged surface: 394.754  Negative charged surface: 251.124  Volume: 353.875
  Hydrophobic surface: 530.286  Hydrophilic surface: 115.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.