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PUBCHEM-ZINC02611543

 MMsINC code: MMs02906999
Type: Neutral
Formula: C10H12N2S
SMILES:   S(CC=C)c1ncnc2c1CCC2
InChI:   InChI=1/C10H12N2S/c1-2-6-13-10-8-4-3-5-9(8)11-7-12-10/h2,7H,1,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -2.69022  SlogP: 2.24334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463166  Sterimol/B1: 2.33031  Sterimol/B2: 3.07188  Sterimol/B3: 3.28284
  Sterimol/B4: 5.5842  Sterimol/L: 13.1368 
 
 Surface and Volume Properties
  Accessible surface: 405.813  Positive charged surface: 276.299  Negative charged surface: 129.514  Volume: 192.875
  Hydrophobic surface: 263.152  Hydrophilic surface: 142.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.