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PUBCHEM-ZINC05982101

 MMsINC code: MMs03476654
Type: Neutral
Formula: C11H13NS2
SMILES:   s1ccc(C)c1CNCc1sccc1
InChI:   InChI=1/C11H13NS2/c1-9-4-6-14-11(9)8-12-7-10-3-2-5-13-10/h2-6,12H,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.364 g/mol  logS: -2.66709  SlogP: 3.94062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11898  Sterimol/B1: 2.08174  Sterimol/B2: 3.26378  Sterimol/B3: 3.55519
  Sterimol/B4: 6.19064  Sterimol/L: 13.0313 
 
 Surface and Volume Properties
  Accessible surface: 446.074  Positive charged surface: 218.992  Negative charged surface: 227.082  Volume: 215.875
  Hydrophobic surface: 423.994  Hydrophilic surface: 22.08
 
 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


MMs03476655
PUBCHEM-ZINC05982101