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ASINEX-ZINC03885094

 MMsINC code: MMs00291871
Type: Neutral
Formula: C8H12N2OS
SMILES:   s1c(cnc1N(CC)CC)C=O
InChI:   InChI=1/C8H12N2OS/c1-3-10(4-2)8-9-5-7(6-11)12-8/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -1.59711  SlogP: 1.8018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965852  Sterimol/B1: 2.28189  Sterimol/B2: 2.34313  Sterimol/B3: 3.39114
  Sterimol/B4: 6.71228  Sterimol/L: 11.0377 
 
 Surface and Volume Properties
  Accessible surface: 382.683  Positive charged surface: 262.358  Negative charged surface: 120.325  Volume: 178.75
  Hydrophobic surface: 247.267  Hydrophilic surface: 135.416
 
 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.