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PUBCHEM-ZINC04831610

 MMsINC code: MMs03177301
Type: Neutral
Formula: C5H7NO2S3
SMILES:   S1SC(=S)C(C(OC)=O)C1N
InChI:   InChI=1/C5H7NO2S3/c1-8-4(7)2-3(6)10-11-5(2)9/h2-3H,6H2,1H3/t2-,3+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.314 g/mol  logS: -3.21239  SlogP: 0.7828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140892  Sterimol/B1: 3.0714  Sterimol/B2: 3.1661  Sterimol/B3: 3.20366
  Sterimol/B4: 5.20287  Sterimol/L: 10.8386 
 
 Surface and Volume Properties
  Accessible surface: 352.934  Positive charged surface: 178.013  Negative charged surface: 174.921  Volume: 161
  Hydrophobic surface: 169.683  Hydrophilic surface: 183.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.