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OAKWOOD-ZINC02528097

 MMsINC code: MMs02544387
Type: Neutral
Formula: C8H13NO2S
SMILES:   S=C=NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C8H13NO2S/c1-6(2)4-7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.263 g/mol  logS: -2.7122  SlogP: 1.6769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154568  Sterimol/B1: 2.02384  Sterimol/B2: 3.73792  Sterimol/B3: 4.48247
  Sterimol/B4: 6.53098  Sterimol/L: 11.349 
 
 Surface and Volume Properties
  Accessible surface: 405.036  Positive charged surface: 247.409  Negative charged surface: 157.626  Volume: 182.75
  Hydrophobic surface: 224.602  Hydrophilic surface: 180.434
 
 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.