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PUBCHEM-ZINC01532987

 MMsINC code: MMs02813801
Type: Neutral
Formula: C7H7N3O2S2
SMILES:   s1cc(nc1NC(OC)=O)CN=C=S
InChI:   InChI=1/C7H7N3O2S2/c1-12-7(11)10-6-9-5(3-14-6)2-8-4-13/h3H,2H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.284 g/mol  logS: -2.41571  SlogP: 2.1906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0260189  Sterimol/B1: 2.84581  Sterimol/B2: 2.87702  Sterimol/B3: 4.47138
  Sterimol/B4: 4.91318  Sterimol/L: 14.6223 
 
 Surface and Volume Properties
  Accessible surface: 431.769  Positive charged surface: 242.397  Negative charged surface: 189.372  Volume: 189.5
  Hydrophobic surface: 207.962  Hydrophilic surface: 223.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.