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MAYBRIDGE-ZINC00120815

 MMsINC code: MMs02135253
Type: Neutral
Formula: C12H10Cl2N2O2S
SMILES:   Clc1cc(Nc2scc(n2)C(OCC)=O)ccc1Cl
InChI:   InChI=1/C12H10Cl2N2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=61.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.196 g/mol  logS: -4.80701  SlogP: 4.3702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230143  Sterimol/B1: 2.47201  Sterimol/B2: 2.91442  Sterimol/B3: 3.46716
  Sterimol/B4: 6.05004  Sterimol/L: 17.459 
 
 Surface and Volume Properties
  Accessible surface: 525.8  Positive charged surface: 240.651  Negative charged surface: 285.149  Volume: 259.5
  Hydrophobic surface: 410.766  Hydrophilic surface: 115.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.