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PUBCHEM-ZINC05920583

 MMsINC code: MMs03443830
Type: Neutral
Formula: C12H15Cl2NOS
SMILES:   ClC(C(SCCCl)C(=O)Nc1ccccc1)C
InChI:   InChI=1/C12H15Cl2NOS/c1-9(14)11(17-8-7-13)12(16)15-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,16)/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=68.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.23 g/mol  logS: -4.43662  SlogP: 4.0129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640548  Sterimol/B1: 2.45142  Sterimol/B2: 3.18194  Sterimol/B3: 4.01479
  Sterimol/B4: 9.07328  Sterimol/L: 13.4301 
 
 Surface and Volume Properties
  Accessible surface: 503.745  Positive charged surface: 251.468  Negative charged surface: 252.277  Volume: 262.625
  Hydrophobic surface: 319.844  Hydrophilic surface: 183.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.