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IFLAB-ZINC00114466

 MMsINC code: MMs01974040
Type: Neutral
Formula: C10H11NOS3
SMILES:   S1CSCSC1C(=O)Nc1ccccc1
InChI:   InChI=1/C10H11NOS3/c12-9(10-14-6-13-7-15-10)11-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.402 g/mol  logS: -4.00318  SlogP: 3.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377084  Sterimol/B1: 2.97178  Sterimol/B2: 3.07116  Sterimol/B3: 3.59011
  Sterimol/B4: 3.98268  Sterimol/L: 14.2655 
 
 Surface and Volume Properties
  Accessible surface: 440.661  Positive charged surface: 229.573  Negative charged surface: 211.088  Volume: 222.625
  Hydrophobic surface: 272.866  Hydrophilic surface: 167.795
 
 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.