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ENAMINE-ZINC03266227

 MMsINC code: MMs01339794
Type: Neutral
Formula: C18H20ClN3S
SMILES:   Clc1cccc(NC(=S)NN\C(=C/CC)\c2ccccc2)c1C
InChI:   InChI=1/C18H20ClN3S/c1-3-8-17(14-9-5-4-6-10-14)21-22-18(23)20-16-12-7-11-15(19)13(16)2/h4-12,21H,3H2,1-2H3,(H2,20,22,23)/b17-8-

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Potential Energy
Epot(MMFF94)=127.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.898 g/mol  logS: -5.91716  SlogP: 4.89052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391224  Sterimol/B1: 2.30359  Sterimol/B2: 3.01157  Sterimol/B3: 3.48213
  Sterimol/B4: 9.3733  Sterimol/L: 16.1556 
 
 Surface and Volume Properties
  Accessible surface: 602.845  Positive charged surface: 303.856  Negative charged surface: 298.989  Volume: 332.625
  Hydrophobic surface: 496.07  Hydrophilic surface: 106.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.