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ENAMINE-ZINC06637544

 MMsINC code: MMs01688233
Type: Neutral
Formula: C16H18ClN3O2S
SMILES:   Clc1ccccc1-c1nnc(SCC(OC)=O)n1C1CCCC1
InChI:   InChI=1/C16H18ClN3O2S/c1-22-14(21)10-23-16-19-18-15(12-8-4-5-9-13(12)17)20(16)11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3

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Potential Energy
Epot(MMFF94)=85.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.858 g/mol  logS: -6.28457  SlogP: 4.0742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0674535  Sterimol/B1: 3.03074  Sterimol/B2: 3.90914  Sterimol/B3: 3.94379
  Sterimol/B4: 6.64177  Sterimol/L: 17.6024 
 
 Surface and Volume Properties
  Accessible surface: 570.997  Positive charged surface: 348.865  Negative charged surface: 222.132  Volume: 314.25
  Hydrophobic surface: 487.387  Hydrophilic surface: 83.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.