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PUBCHEM-ZINC03716128

 MMsINC code: MMs03055397
Type: Neutral
Formula: C11H12ClN3S
SMILES:   Clc1cc(-c2[nH]nc(N)c2)c(SCC)cc1
InChI:   InChI=1/C11H12ClN3S/c1-2-16-10-4-3-7(12)5-8(10)9-6-11(13)15-14-9/h3-6H,2H2,1H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=26.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.757 g/mol  logS: -4.33114  SlogP: 3.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410975  Sterimol/B1: 2.02313  Sterimol/B2: 2.36038  Sterimol/B3: 3.16511
  Sterimol/B4: 9.38563  Sterimol/L: 12.9395 
 
 Surface and Volume Properties
  Accessible surface: 460.69  Positive charged surface: 251.363  Negative charged surface: 209.328  Volume: 228.625
  Hydrophobic surface: 287.68  Hydrophilic surface: 173.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.