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APOLLO-ZINC00159986

MMsINC code: MMs00045626

Type: Neutral
Formula: C8H7NO2S2
SMILES:   s1cc(C)c(N=C=S)c1C(OC)=O
InChI:   InChI=1/C8H7NO2S2/c1-5-3-13-7(8(10)11-2)6(5)9-4-12/h3H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.281 g/mol  logS: -2.91734  SlogP: 2.57742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410681  Sterimol/B1: 2.357  Sterimol/B2: 3.76979  Sterimol/B3: 4.33754
  Sterimol/B4: 5.8937  Sterimol/L: 11.8541 
 
 Surface and Volume Properties
  Accessible surface: 401.168  Positive charged surface: 193.586  Negative charged surface: 207.581  Volume: 182.625
  Hydrophobic surface: 265.899  Hydrophilic surface: 135.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.