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PUBCHEM-ZINC01101916

 MMsINC code: MMs02770421
Type: Neutral
Formula: C10H12N2O2S2
SMILES:   S(C(SC)=NNC(=O)c1cc(O)ccc1)C
InChI:   InChI=1/C10H12N2O2S2/c1-15-10(16-2)12-11-9(14)7-4-3-5-8(13)6-7/h3-6,13H,1-2H3,(H,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.35 g/mol  logS: -3.80278  SlogP: 2.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115176  Sterimol/B1: 2.39645  Sterimol/B2: 2.56799  Sterimol/B3: 2.57777
  Sterimol/B4: 6.8189  Sterimol/L: 13.8476 
 
 Surface and Volume Properties
  Accessible surface: 475.515  Positive charged surface: 244.001  Negative charged surface: 231.514  Volume: 227.875
  Hydrophobic surface: 303.136  Hydrophilic surface: 172.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.