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OAKWOOD-ZINC04268890

 MMsINC code: MMs02550680
Type: Neutral
Formula: C8H13NO2S
SMILES:   S=C=NC(CCCC)C(OC)=O
InChI:   InChI=1/C8H13NO2S/c1-3-4-5-7(9-6-12)8(10)11-2/h7H,3-5H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.263 g/mol  logS: -2.7122  SlogP: 1.821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647656  Sterimol/B1: 2.62015  Sterimol/B2: 2.86048  Sterimol/B3: 3.21648
  Sterimol/B4: 7.21848  Sterimol/L: 12.53 
 
 Surface and Volume Properties
  Accessible surface: 419.848  Positive charged surface: 267.071  Negative charged surface: 152.777  Volume: 184.625
  Hydrophobic surface: 251.409  Hydrophilic surface: 168.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.