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PUBCHEM-ZINC05621442

 MMsINC code: MMs03326781
Type: Ionized
Formula: C12H18Cl2NO3S-
SMILES:   ClC(SCCCl)CC(=O)NC1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C12H19Cl2NO3S/c13-5-6-19-10(14)7-11(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-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=10.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.252 g/mol  logS: -3.01689  SlogP: 1.7582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721956  Sterimol/B1: 2.18784  Sterimol/B2: 4.00782  Sterimol/B3: 4.81704
  Sterimol/B4: 4.89837  Sterimol/L: 17.1042 
 
 Surface and Volume Properties
  Accessible surface: 549.429  Positive charged surface: 285.813  Negative charged surface: 263.615  Volume: 281.375
  Hydrophobic surface: 280.105  Hydrophilic surface: 269.324
 
 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:


MMs03326780
PUBCHEM-ZINC05621442