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APOLLO-ZINC02169239

 MMsINC code: MMs00050959
Type: Neutral
Formula: C6H12N2O2S2
SMILES:   S(SCCC(=O)N)CCC(=O)N
InChI:   InChI=1/C6H12N2O2S2/c7-5(9)1-3-11-12-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.306 g/mol  logS: -2.00718  SlogP: 0.1186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636897  Sterimol/B1: 3.02111  Sterimol/B2: 3.31266  Sterimol/B3: 3.651
  Sterimol/B4: 3.87211  Sterimol/L: 14.0106 
 
 Surface and Volume Properties
  Accessible surface: 411.283  Positive charged surface: 255.201  Negative charged surface: 156.082  Volume: 182.625
  Hydrophobic surface: 123.168  Hydrophilic surface: 288.115
 
 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.