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CHEMBRIDGE-ZINC02268401

 MMsINC code: MMs00705644
Type: Neutral
Formula: C11H7ClF3N3S
SMILES:   Clc1ccc(cc1N\C=C(/C(=S)N)\C#N)C(F)(F)F
InChI:   InChI=1/C11H7ClF3N3S/c12-8-2-1-7(11(13,14)15)3-9(8)18-5-6(4-16)10(17)19/h1-3,5,18H,(H2,17,19)/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.711 g/mol  logS: -4.96366  SlogP: 3.77578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447575  Sterimol/B1: 3.00215  Sterimol/B2: 4.16228  Sterimol/B3: 4.40427
  Sterimol/B4: 6.17566  Sterimol/L: 12.8729 
 
 Surface and Volume Properties
  Accessible surface: 480.332  Positive charged surface: 142.882  Negative charged surface: 337.449  Volume: 235.625
  Hydrophobic surface: 175.83  Hydrophilic surface: 304.502
 
 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.