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PUBCHEM-ZINC06537109

 MMsINC code: MMs03787818
Type: Neutral
Formula: C9H12N2O2S2
SMILES:   s1ccnc1SCC(=O)N1CCOCC1
InChI:   InChI=1/C9H12N2O2S2/c12-8(11-2-4-13-5-3-11)7-15-9-10-1-6-14-9/h1,6H,2-5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.339 g/mol  logS: -2.23571  SlogP: 1.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405886  Sterimol/B1: 3.07955  Sterimol/B2: 3.09957  Sterimol/B3: 3.34081
  Sterimol/B4: 5.0909  Sterimol/L: 14.7041 
 
 Surface and Volume Properties
  Accessible surface: 439.967  Positive charged surface: 289.188  Negative charged surface: 150.779  Volume: 213.125
  Hydrophobic surface: 344.794  Hydrophilic surface: 95.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.