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MAYBRIDGE-ZINC00074099

 MMsINC code: MMs02127784
Type: Neutral
Formula: C11H13NS2
SMILES:   S1CCSC1=Nc1c(cccc1C)C
InChI:   InChI=1/C11H13NS2/c1-8-4-3-5-9(2)10(8)12-11-13-6-7-14-11/h3-5H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.364 g/mol  logS: -4.40598  SlogP: 3.77094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13289  Sterimol/B1: 2.24057  Sterimol/B2: 3.0767  Sterimol/B3: 3.86875
  Sterimol/B4: 7.27439  Sterimol/L: 11.8958 
 
 Surface and Volume Properties
  Accessible surface: 422.768  Positive charged surface: 251.763  Negative charged surface: 171.005  Volume: 214.375
  Hydrophobic surface: 348.776  Hydrophilic surface: 73.992
 
 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.