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PUBCHEM-ZINC05882361

 MMsINC code: MMs03427031
Type: Neutral
Formula: C16H18Cl2N2O2S
SMILES:   Clc1cc(Sc2n(C)c(nc2C(C)C)COC(=O)C)cc(Cl)c1
InChI:   InChI=1/C16H18Cl2N2O2S/c1-9(2)15-16(20(4)14(19-15)8-22-10(3)21)23-13-6-11(17)5-12(18)7-13/h5-7,9H,8H2,1-4H3

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Potential Energy
Epot(MMFF94)=47.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.304 g/mol  logS: -5.44605  SlogP: 5.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203627  Sterimol/B1: 2.31173  Sterimol/B2: 3.84829  Sterimol/B3: 4.12952
  Sterimol/B4: 10.2096  Sterimol/L: 15.0806 
 
 Surface and Volume Properties
  Accessible surface: 604.996  Positive charged surface: 308.146  Negative charged surface: 296.85  Volume: 330.875
  Hydrophobic surface: 506.113  Hydrophilic surface: 98.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.