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MAYBRIDGE-ZINC00146776

 MMsINC code: MMs02140788
Type: Neutral
Formula: C11H8Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1NNC(=O)c1sccc1
InChI:   InChI=1/C11H8Cl2N2OS/c12-7-3-4-8(13)9(6-7)14-15-11(16)10-2-1-5-17-10/h1-6,14H,(H,15,16)

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Potential Energy
Epot(MMFF94)=65.7198 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: 6.07427e-07  Sterimol/B1: 2.18466  Sterimol/B2: 2.18534  Sterimol/B3: 5.13085
  Sterimol/B4: 5.19669  Sterimol/L: 14.5152 
 
 Surface and Volume Properties
  Accessible surface: 474.986  Positive charged surface: 149.996  Negative charged surface: 324.99  Volume: 233.75
  Hydrophobic surface: 418.459  Hydrophilic surface: 56.527
 
 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.