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MAYBRIDGE-ZINC00090138

 MMsINC code: MMs02130126
Type: Neutral
Formula: C8H12N2OS
SMILES:   S=C1NC(=O)C(C)=C(N1)CCC
InChI:   InChI=1/C8H12N2OS/c1-3-4-6-5(2)7(11)10-8(12)9-6/h3-4H2,1-2H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.6296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -2.68811  SlogP: 1.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868046  Sterimol/B1: 2.55873  Sterimol/B2: 3.13937  Sterimol/B3: 4.70544
  Sterimol/B4: 5.08206  Sterimol/L: 10.9005 
 
 Surface and Volume Properties
  Accessible surface: 379.332  Positive charged surface: 209.515  Negative charged surface: 169.817  Volume: 177.25
  Hydrophobic surface: 184.157  Hydrophilic surface: 195.175
 
 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.