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PUBCHEM-ZINC00536564

 MMsINC code: MMs02700502
Type: Neutral
Formula: C16H15Cl2NOS
SMILES:   Clc1cc(Cl)ccc1NC(=O)c1c2CCC(Cc2sc1)C
InChI:   InChI=1/C16H15Cl2NOS/c1-9-2-4-11-12(8-21-15(11)6-9)16(20)19-14-5-3-10(17)7-13(14)18/h3,5,7-9H,2,4,6H2,1H3,(H,19,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=59.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.274 g/mol  logS: -6.08123  SlogP: 5.43194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275397  Sterimol/B1: 2.87491  Sterimol/B2: 3.05938  Sterimol/B3: 3.31752
  Sterimol/B4: 6.08748  Sterimol/L: 17.1001 
 
 Surface and Volume Properties
  Accessible surface: 544.122  Positive charged surface: 254.825  Negative charged surface: 289.296  Volume: 298
  Hydrophobic surface: 498.315  Hydrophilic surface: 45.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.