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CHEMBRIDGE-ZINC00245136

 MMsINC code: MMs00597983
Type: Neutral
Formula: C8H11N3S2
SMILES:   s1ccnc1NC(=S)NCC(C)=C
InChI:   InChI=1/C8H11N3S2/c1-6(2)5-10-7(12)11-8-9-3-4-13-8/h3-4H,1,5H2,2H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.329 g/mol  logS: -2.62938  SlogP: 2.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604681  Sterimol/B1: 2.14287  Sterimol/B2: 2.25116  Sterimol/B3: 4.46448
  Sterimol/B4: 4.80488  Sterimol/L: 13.6814 
 
 Surface and Volume Properties
  Accessible surface: 420.404  Positive charged surface: 249.563  Negative charged surface: 170.842  Volume: 195
  Hydrophobic surface: 260.207  Hydrophilic surface: 160.197
 
 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.