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MAYBRIDGE-ZINC00079586

 MMsINC code: MMs02128687
Type: Neutral
Formula: C11H11NS2
SMILES:   S(C(SC)=C(C#N)c1ccccc1)C
InChI:   InChI=1/C11H11NS2/c1-13-11(14-2)10(8-12)9-6-4-3-5-7-9/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -4.35649  SlogP: 3.60478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224486  Sterimol/B1: 2.40476  Sterimol/B2: 4.20889  Sterimol/B3: 4.22867
  Sterimol/B4: 7.31887  Sterimol/L: 12.3713 
 
 Surface and Volume Properties
  Accessible surface: 434.389  Positive charged surface: 214.604  Negative charged surface: 219.786  Volume: 216.625
  Hydrophobic surface: 320.46  Hydrophilic surface: 113.929
 
 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.