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OAKWOOD-ZINC02528095

 MMsINC code: MMs02544385
Type: Neutral
Formula: C7H11NO2S
SMILES:   S=C=NC(C(C)C)C(OC)=O
InChI:   InChI=1/C7H11NO2S/c1-5(2)6(8-4-11)7(9)10-3/h5-6H,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: -1.88353  SlogP: 1.2868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290346  Sterimol/B1: 2.16958  Sterimol/B2: 2.9082  Sterimol/B3: 4.91178
  Sterimol/B4: 6.7507  Sterimol/L: 11.1254 
 
 Surface and Volume Properties
  Accessible surface: 373.62  Positive charged surface: 225.626  Negative charged surface: 147.994  Volume: 167.375
  Hydrophobic surface: 194.543  Hydrophilic surface: 179.077
 
 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.