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ASINEX-ZINC00046014

 MMsINC code: MMs00064035
Type: Neutral
Formula: C10H8ClN3OS
SMILES:   Clc1ccc(NC(=O)Nc2sccn2)cc1
InChI:   InChI=1/C10H8ClN3OS/c11-7-1-3-8(4-2-7)13-9(15)14-10-12-5-6-16-10/h1-6H,(H2,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.713 g/mol  logS: -3.45771  SlogP: 3.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158674  Sterimol/B1: 2.097  Sterimol/B2: 3.1623  Sterimol/B3: 3.16697
  Sterimol/B4: 4.56637  Sterimol/L: 15.4793 
 
 Surface and Volume Properties
  Accessible surface: 440.556  Positive charged surface: 217.505  Negative charged surface: 223.051  Volume: 211
  Hydrophobic surface: 349.664  Hydrophilic surface: 90.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.