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ASINEX-ZINC00146972

 MMsINC code: MMs00082483
Type: Neutral
Formula: C12H11ClN2OS
SMILES:   ClCC(=O)Nc1sc(cn1)Cc1ccccc1
InChI:   InChI=1/C12H11ClN2OS/c13-7-11(16)15-12-14-8-10(17-12)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=47.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.752 g/mol  logS: -3.77947  SlogP: 2.91117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101551  Sterimol/B1: 2.61905  Sterimol/B2: 3.15548  Sterimol/B3: 4.88483
  Sterimol/B4: 5.13131  Sterimol/L: 15.1627 
 
 Surface and Volume Properties
  Accessible surface: 482.55  Positive charged surface: 256.354  Negative charged surface: 226.196  Volume: 236.125
  Hydrophobic surface: 338.844  Hydrophilic surface: 143.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.