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CHEMBRIDGE-ZINC02877772

 MMsINC code: MMs00732502
Type: Neutral
Formula: C13H11Cl2NOS
SMILES:   Clc1cc(NCCC(=O)c2sccc2)cc(Cl)c1
InChI:   InChI=1/C13H11Cl2NOS/c14-9-6-10(15)8-11(7-9)16-4-3-12(17)13-2-1-5-18-13/h1-2,5-8,16H,3-4H2

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Potential Energy
Epot(MMFF94)=35.7611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.209 g/mol  logS: -4.43776  SlogP: 4.7398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682924  Sterimol/B1: 2.37407  Sterimol/B2: 2.37645  Sterimol/B3: 4.46042
  Sterimol/B4: 4.79864  Sterimol/L: 16.5833 
 
 Surface and Volume Properties
  Accessible surface: 513.081  Positive charged surface: 196.308  Negative charged surface: 316.773  Volume: 257.125
  Hydrophobic surface: 464.267  Hydrophilic surface: 48.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.