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ENAMINE-ZINC03176693

 MMsINC code: MMs01296013
Type: Neutral
Formula: C7H9N3S2
SMILES:   s1ccnc1NC(=S)NC(C)=C
InChI:   InChI=1/C7H9N3S2/c1-5(2)9-6(11)10-7-8-3-4-12-7/h3-4H,1H2,2H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.302 g/mol  logS: -2.68534  SlogP: 1.9631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544672  Sterimol/B1: 2.55441  Sterimol/B2: 2.558  Sterimol/B3: 3.67027
  Sterimol/B4: 4.24544  Sterimol/L: 12.6305 
 
 Surface and Volume Properties
  Accessible surface: 377.112  Positive charged surface: 214.394  Negative charged surface: 162.718  Volume: 175.5
  Hydrophobic surface: 228.327  Hydrophilic surface: 148.785
 
 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.