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ASINEX-ZINC04876883

 MMsINC code: MMs00392462
Type: Neutral
Formula: C16H8Cl2N2OS
SMILES:   Clc1cc(NC(=O)c2sc3c(cccc3)c2Cl)ccc1C#N
InChI:   InChI=1/C16H8Cl2N2OS/c17-12-7-10(6-5-9(12)8-19)20-16(21)15-14(18)11-3-1-2-4-13(11)22-15/h1-7H,(H,20,21)

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Potential Energy
Epot(MMFF94)=64.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.225 g/mol  logS: -6.82773  SlogP: 5.33208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112435  Sterimol/B1: 2.75592  Sterimol/B2: 2.84498  Sterimol/B3: 4.06433
  Sterimol/B4: 4.89035  Sterimol/L: 18.0428 
 
 Surface and Volume Properties
  Accessible surface: 540.246  Positive charged surface: 200.01  Negative charged surface: 334.9  Volume: 287.625
  Hydrophobic surface: 436.957  Hydrophilic surface: 103.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.