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PUBCHEM-ZINC05141413

 MMsINC code: MMs03213055
Type: Neutral
Formula: C8H9NS2
SMILES:   S(C(=S)c1ccc(N)cc1)C
InChI:   InChI=1/C8H9NS2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.299 g/mol  logS: -3.71179  SlogP: 2.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169503  Sterimol/B1: 2.56866  Sterimol/B2: 3.42292  Sterimol/B3: 3.44983
  Sterimol/B4: 4.2366  Sterimol/L: 12.4707 
 
 Surface and Volume Properties
  Accessible surface: 371.452  Positive charged surface: 183.69  Negative charged surface: 187.762  Volume: 172.125
  Hydrophobic surface: 215.596  Hydrophilic surface: 155.856
 
 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.