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ENAMINE-ZINC06049390

 MMsINC code: MMs01651147
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-/m0/s1

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Potential Energy
Epot(MMFF94)=57.816 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: 0.0295899  Sterimol/B1: 2.08456  Sterimol/B2: 2.51864  Sterimol/B3: 4.48371
  Sterimol/B4: 6.81042  Sterimol/L: 17.5739 
 
 Surface and Volume Properties
  Accessible surface: 508.575  Positive charged surface: 244.909  Negative charged surface: 263.666  Volume: 260.25
  Hydrophobic surface: 344.45  Hydrophilic surface: 164.125
 
 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.