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APOLLO-ZINC00158617

 MMsINC code: MMs00044990
Type: Neutral
Formula: C6H9NOS
SMILES:   s1c(CO)c(nc1C)C
InChI:   InChI=1/C6H9NOS/c1-4-6(3-8)9-5(2)7-4/h8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: -0.48413  SlogP: 1.51864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679442  Sterimol/B1: 2.26848  Sterimol/B2: 2.49217  Sterimol/B3: 2.74174
  Sterimol/B4: 5.67363  Sterimol/L: 10.1096 
 
 Surface and Volume Properties
  Accessible surface: 328.9  Positive charged surface: 203.413  Negative charged surface: 125.487  Volume: 137.75
  Hydrophobic surface: 256.313  Hydrophilic surface: 72.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.