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ENAMINE-ZINC06941251

 MMsINC code: MMs01715077
Type: Neutral
Formula: C11H12N2OS2
SMILES:   S1CCN=C1NC(=O)c1ccccc1SC
InChI:   InChI=1/C11H12N2OS2/c1-15-9-5-3-2-4-8(9)10(14)13-11-12-6-7-16-11/h2-5H,6-7H2,1H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.362 g/mol  logS: -4.23117  SlogP: 2.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135172  Sterimol/B1: 2.38094  Sterimol/B2: 2.38206  Sterimol/B3: 2.57453
  Sterimol/B4: 7.59371  Sterimol/L: 13.1606 
 
 Surface and Volume Properties
  Accessible surface: 454.642  Positive charged surface: 274.618  Negative charged surface: 180.024  Volume: 225
  Hydrophobic surface: 325.131  Hydrophilic surface: 129.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.