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ENAMINE-ZINC06049389

 MMsINC code: MMs01651146
Type: Neutral
Formula: C13H14ClN3S
SMILES:   Clc1ccc(cc1)C1=NN=C(SC1C)NCC=C
InChI:   InChI=1/C13H14ClN3S/c1-3-8-15-13-17-16-12(9(2)18-13)10-4-6-11(14)7-5-10/h3-7,9H,1,8H2,2H3,(H,15,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=68.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.795 g/mol  logS: -4.91823  SlogP: 3.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379247  Sterimol/B1: 2.47225  Sterimol/B2: 2.50546  Sterimol/B3: 3.76532
  Sterimol/B4: 6.57214  Sterimol/L: 17.5478 
 
 Surface and Volume Properties
  Accessible surface: 506.221  Positive charged surface: 254.903  Negative charged surface: 251.318  Volume: 259
  Hydrophobic surface: 341.637  Hydrophilic surface: 164.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.