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PUBCHEM-ZINC02761605

 MMsINC code: MMs02918736
Type: Neutral
Formula: C12H16Cl2N2OS
SMILES:   ClC1(Cl)CC1(C(=O)Nc1scc(n1)C(C)(C)C)C
InChI:   InChI=1/C12H16Cl2N2OS/c1-10(2,3)7-5-18-9(15-7)16-8(17)11(4)6-12(11,13)14/h5H,6H2,1-4H3,(H,15,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.245 g/mol  logS: -3.87242  SlogP: 4.3829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723289  Sterimol/B1: 2.17411  Sterimol/B2: 2.96312  Sterimol/B3: 4.77405
  Sterimol/B4: 5.68899  Sterimol/L: 14.7154 
 
 Surface and Volume Properties
  Accessible surface: 516.893  Positive charged surface: 245.124  Negative charged surface: 271.77  Volume: 268.25
  Hydrophobic surface: 284.262  Hydrophilic surface: 232.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.