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NCID-ZINC05808773

 MMsINC code: MMs02498790
Type: Neutral
Formula: C12H10ClN3OS2
SMILES:   Clc1cc(ccc1)C(=O)N/C(/SC)=N\c1sccn1
InChI:   InChI=1/C12H10ClN3OS2/c1-18-12(16-11-14-5-6-19-11)15-10(17)8-3-2-4-9(13)7-8/h2-7H,1H3,(H,14,15,16,17)

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Potential Energy
Epot(MMFF94)=60.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.817 g/mol  logS: -5.09045  SlogP: 3.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348579  Sterimol/B1: 2.57151  Sterimol/B2: 2.7389  Sterimol/B3: 3.98177
  Sterimol/B4: 6.69278  Sterimol/L: 15.9984 
 
 Surface and Volume Properties
  Accessible surface: 503.759  Positive charged surface: 219.814  Negative charged surface: 283.944  Volume: 259.75
  Hydrophobic surface: 399.821  Hydrophilic surface: 103.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.