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IFLAB-ZINC02047660

 MMsINC code: MMs01988341
Type: Neutral
Formula: C6H14N2O3S
SMILES:   S(O)(=O)(=O)CCN1CCNCC1
InChI:   InChI=1/C6H14N2O3S/c9-12(10,11)6-5-8-3-1-7-2-4-8/h7H,1-6H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.255 g/mol  logS: 0.57524  SlogP: -1.7863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809844  Sterimol/B1: 2.62951  Sterimol/B2: 2.85272  Sterimol/B3: 3.63687
  Sterimol/B4: 4.75522  Sterimol/L: 12.1694 
 
 Surface and Volume Properties
  Accessible surface: 375.604  Positive charged surface: 271.712  Negative charged surface: 103.892  Volume: 167.625
  Hydrophobic surface: 217.411  Hydrophilic surface: 158.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.