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PUBCHEM-ZINC00394996

 MMsINC code: MMs02672828
Type: Neutral
Formula: C10H10N2S2
SMILES:   s1c(nnc1SC)-c1ccc(cc1)C
InChI:   InChI=1/C10H10N2S2/c1-7-3-5-8(6-4-7)9-11-12-10(13-2)14-9/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.336 g/mol  logS: -5.50407  SlogP: 3.23542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00897254  Sterimol/B1: 2.37805  Sterimol/B2: 2.5121  Sterimol/B3: 3.51596
  Sterimol/B4: 4.01301  Sterimol/L: 15.2542 
 
 Surface and Volume Properties
  Accessible surface: 429.845  Positive charged surface: 198.72  Negative charged surface: 231.124  Volume: 205.75
  Hydrophobic surface: 336.864  Hydrophilic surface: 92.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.