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ENAMINE-ZINC03267853

 MMsINC code: MMs01340544
Type: Neutral
Formula: C17H21N3OS
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(CC=C)CC=C
InChI:   InChI=1/C17H21N3OS/c1-3-9-20(10-4-2)11-14-18-16(21)15-12-7-5-6-8-13(12)22-17(15)19-14/h3-4H,1-2,5-11H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=52.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -4.13562  SlogP: 3.07424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755759  Sterimol/B1: 2.4162  Sterimol/B2: 2.94416  Sterimol/B3: 4.45003
  Sterimol/B4: 7.97609  Sterimol/L: 15.5087 
 
 Surface and Volume Properties
  Accessible surface: 567.316  Positive charged surface: 373.483  Negative charged surface: 193.833  Volume: 308.75
  Hydrophobic surface: 393.976  Hydrophilic surface: 173.34
 
 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


MMs01340545
ENAMINE-ZINC03267853