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ENAMINE-ZINC03493682

 MMsINC code: MMs01472665
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SC(C(=O)N)C)N(CCc1ccccc1)C2=O
InChI:   InChI=1/C21H23N3O2S2/c1-13(18(22)25)27-21-23-19-17(15-9-5-6-10-16(15)28-19)20(26)24(21)12-11-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H2,22,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -6.62226  SlogP: 3.91981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380167  Sterimol/B1: 2.41435  Sterimol/B2: 3.50397  Sterimol/B3: 4.05701
  Sterimol/B4: 10.9554  Sterimol/L: 16.9098 
 
 Surface and Volume Properties
  Accessible surface: 664.297  Positive charged surface: 413.36  Negative charged surface: 250.936  Volume: 381.375
  Hydrophobic surface: 504.952  Hydrophilic surface: 159.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.