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CHEMBRIDGE-ZINC04845062

 MMsINC code: MMs00801363
Type: Neutral
Formula: C15H9Cl3N2O3S
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1cc(C(O)=O)c(Cl)cc1
InChI:   InChI=1/C15H9Cl3N2O3S/c16-7-1-3-9(12(18)5-7)13(21)20-15(24)19-8-2-4-11(17)10(6-8)14(22)23/h1-6H,(H,22,23)(H2,19,20,21,24)

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Potential Energy
Epot(MMFF94)=130.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.673 g/mol  logS: -6.99063  SlogP: 4.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216435  Sterimol/B1: 2.097  Sterimol/B2: 3.23209  Sterimol/B3: 4.14319
  Sterimol/B4: 5.62227  Sterimol/L: 18.6393 
 
 Surface and Volume Properties
  Accessible surface: 578.48  Positive charged surface: 220.22  Negative charged surface: 358.26  Volume: 309.5
  Hydrophobic surface: 395.281  Hydrophilic surface: 183.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00801364
CHEMBRIDGE-ZINC04845062