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OAKWOOD-ZINC02511155

 MMsINC code: MMs02544079
Type: Neutral
Formula: C7H11NS2
SMILES:   s1cc(nc1S)C(C)(C)C
InChI:   InChI=1/C7H11NS2/c1-7(2,3)5-4-10-6(9)8-5/h4H,1-3H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.304 g/mol  logS: -2.79293  SlogP: 2.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210261  Sterimol/B1: 2.21164  Sterimol/B2: 3.76398  Sterimol/B3: 3.81071
  Sterimol/B4: 4.89191  Sterimol/L: 10.6796 
 
 Surface and Volume Properties
  Accessible surface: 358.638  Positive charged surface: 178.06  Negative charged surface: 180.578  Volume: 164.75
  Hydrophobic surface: 227.39  Hydrophilic surface: 131.248
 
 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.