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IBS-ZINC01248354

 MMsINC code: MMs01763899
Type: Neutral
Formula: C6H10N2O3S
SMILES:   S=C(O)N1CCN(CC1)C(O)=O
InChI:   InChI=1/C6H10N2O3S/c9-5(10)7-1-3-8(4-2-7)6(11)12/h1-4H2,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.47814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.223 g/mol  logS: -0.67342  SlogP: 0.1249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100915  Sterimol/B1: 2.44076  Sterimol/B2: 2.52538  Sterimol/B3: 3.46786
  Sterimol/B4: 4.90244  Sterimol/L: 11.4318 
 
 Surface and Volume Properties
  Accessible surface: 357.28  Positive charged surface: 236.554  Negative charged surface: 120.726  Volume: 160.125
  Hydrophobic surface: 144.775  Hydrophilic surface: 212.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.