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ENAMINE-ZINC05559485

 MMsINC code: MMs01622636
Type: Neutral
Formula: C16H21N3O2S
SMILES:   s1c2CCCCc2c2c1ncnc2NCCCC(OCC)=O
InChI:   InChI=1/C16H21N3O2S/c1-2-21-13(20)8-5-9-17-15-14-11-6-3-4-7-12(11)22-16(14)19-10-18-15/h10H,2-9H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=35.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.56827  SlogP: 3.32524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0191149  Sterimol/B1: 2.91834  Sterimol/B2: 2.978  Sterimol/B3: 4.35214
  Sterimol/B4: 7.22371  Sterimol/L: 17.8698 
 
 Surface and Volume Properties
  Accessible surface: 591.443  Positive charged surface: 429.738  Negative charged surface: 155.752  Volume: 304.875
  Hydrophobic surface: 444.834  Hydrophilic surface: 146.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.