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MAYBRIDGE-ZINC00152285

 MMsINC code: MMs02142040
Type: Neutral
Formula: C11H8Cl2N2OS
SMILES:   Clc1ccsc1C(=O)NNc1ccc(Cl)cc1
InChI:   InChI=1/C11H8Cl2N2OS/c12-7-1-3-8(4-2-7)14-15-11(16)10-9(13)5-6-17-10/h1-6,14H,(H,15,16)

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Potential Energy
Epot(MMFF94)=60.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.17 g/mol  logS: -4.32741  SlogP: 3.8118  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.21668e-07  Sterimol/B1: 2.17935  Sterimol/B2: 2.19065  Sterimol/B3: 3.19906
  Sterimol/B4: 5.33111  Sterimol/L: 15.6828 
 
 Surface and Volume Properties
  Accessible surface: 470.948  Positive charged surface: 158.795  Negative charged surface: 312.153  Volume: 236
  Hydrophobic surface: 415.915  Hydrophilic surface: 55.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.