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PUBCHEM-ZINC06528241

 MMsINC code: MMs03784070
Type: Neutral
Formula: C11H14N2O2S2
SMILES:   s1cccc1CNC(=O)C(=S)N1CCOCC1
InChI:   InChI=1/C11H14N2O2S2/c14-10(12-8-9-2-1-7-17-9)11(16)13-3-5-15-6-4-13/h1-2,7H,3-6,8H2,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.377 g/mol  logS: -3.16764  SlogP: 1.2903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638521  Sterimol/B1: 3.0861  Sterimol/B2: 3.76094  Sterimol/B3: 4.16511
  Sterimol/B4: 4.40527  Sterimol/L: 15.0748 
 
 Surface and Volume Properties
  Accessible surface: 492.401  Positive charged surface: 293.295  Negative charged surface: 199.106  Volume: 243.25
  Hydrophobic surface: 379.59  Hydrophilic surface: 112.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.