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PUBCHEM-ZINC05621446

 MMsINC code: MMs03326787
Type: Ionized
Formula: C12H18Cl2NO3S-
SMILES:   ClCC(SCCCl)C(=O)NC1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C12H19Cl2NO3S/c13-5-6-19-10(7-14)11(16)15-9-3-1-8(2-4-9)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18)/p-1/t8-,9+,10-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=26.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.252 g/mol  logS: -3.25424  SlogP: 0.9907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166944  Sterimol/B1: 4.0859  Sterimol/B2: 4.25514  Sterimol/B3: 4.41712
  Sterimol/B4: 6.93127  Sterimol/L: 13.5207 
 
 Surface and Volume Properties
  Accessible surface: 533.854  Positive charged surface: 257.863  Negative charged surface: 275.992  Volume: 282
  Hydrophobic surface: 261.191  Hydrophilic surface: 272.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03326786
PUBCHEM-ZINC05621446