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ASINEX-ZINC00122169

 MMsINC code: MMs00078503
Type: Neutral
Formula: C10H11FN2S
SMILES:   S(Cc1ccccc1F)C=1NCCN=1
InChI:   InChI=1/C10H11FN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.276 g/mol  logS: -3.11744  SlogP: 2.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612111  Sterimol/B1: 2.42131  Sterimol/B2: 3.08468  Sterimol/B3: 3.48063
  Sterimol/B4: 5.06519  Sterimol/L: 13.6896 
 
 Surface and Volume Properties
  Accessible surface: 417.739  Positive charged surface: 268.712  Negative charged surface: 149.027  Volume: 193.625
  Hydrophobic surface: 318.582  Hydrophilic surface: 99.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.