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PUBCHEM-ZINC06503818

 MMsINC code: MMs03772957
Type: Neutral
Formula: C11H12ClN3OS
SMILES:   Clc1cc2[nH]c(SCC(=O)NCC)nc2cc1
InChI:   InChI=1/C11H12ClN3OS/c1-2-13-10(16)6-17-11-14-8-4-3-7(12)5-9(8)15-11/h3-5H,2,6H2,1H3,(H,13,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=21.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.756 g/mol  logS: -4.66179  SlogP: 2.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00874823  Sterimol/B1: 2.37554  Sterimol/B2: 2.37598  Sterimol/B3: 3.15749
  Sterimol/B4: 4.96545  Sterimol/L: 17.9978 
 
 Surface and Volume Properties
  Accessible surface: 496.465  Positive charged surface: 274.191  Negative charged surface: 222.274  Volume: 237.125
  Hydrophobic surface: 335.793  Hydrophilic surface: 160.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.