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NCID-ZINC01555392

 MMsINC code: MMs02219098
Type: Neutral
Formula: C4H12N2O2S
SMILES:   S(=O)(=O)(NCC)NCC
InChI:   InChI=1/C4H12N2O2S/c1-3-5-9(7,8)6-4-2/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.6154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.218 g/mol  logS: 0.24929  SlogP: -0.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125792  Sterimol/B1: 2.13014  Sterimol/B2: 2.85829  Sterimol/B3: 3.08737
  Sterimol/B4: 4.84274  Sterimol/L: 10.7121 
 
 Surface and Volume Properties
  Accessible surface: 336.858  Positive charged surface: 224.774  Negative charged surface: 112.084  Volume: 139
  Hydrophobic surface: 185.418  Hydrophilic surface: 151.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.