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MAYBRIDGE-ZINC00109152

 MMsINC code: MMs02133094
Type: Neutral
Formula: C6H7NS2
SMILES:   s1ccc(C)c1C(=S)N
InChI:   InChI=1/C6H7NS2/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: -2.65753  SlogP: 1.69072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269841  Sterimol/B1: 2.10819  Sterimol/B2: 2.39392  Sterimol/B3: 2.55781
  Sterimol/B4: 6.11695  Sterimol/L: 9.39562 
 
 Surface and Volume Properties
  Accessible surface: 314.485  Positive charged surface: 137.57  Negative charged surface: 176.915  Volume: 139.5
  Hydrophobic surface: 195.92  Hydrophilic surface: 118.565
 
 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.