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ASINEX-ZINC04587848

 MMsINC code: MMs00354050
Type: Neutral
Formula: C14H13NS
SMILES:   S(\C(=N\c1ccccc1)\c1ccccc1)C
InChI:   InChI=1/C14H13NS/c1-16-14(12-8-4-2-5-9-12)15-13-10-6-3-7-11-13/h2-11H,1H3/b15-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -4.65626  SlogP: 4.1279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109388  Sterimol/B1: 2.43524  Sterimol/B2: 2.51959  Sterimol/B3: 4.88648
  Sterimol/B4: 6.23947  Sterimol/L: 14.2023 
 
 Surface and Volume Properties
  Accessible surface: 447.931  Positive charged surface: 243.901  Negative charged surface: 204.03  Volume: 232.75
  Hydrophobic surface: 419.139  Hydrophilic surface: 28.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.