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ENAMINE-ZINC04206436

 MMsINC code: MMs01534210
Type: Neutral
Formula: C6H9NO2S
SMILES:   S=C=NCCCC(OC)=O
InChI:   InChI=1/C6H9NO2S/c1-9-6(8)3-2-4-7-5-10/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.209 g/mol  logS: -1.23647  SlogP: 1.0424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558226  Sterimol/B1: 3.07814  Sterimol/B2: 3.19473  Sterimol/B3: 3.23208
  Sterimol/B4: 3.32391  Sterimol/L: 13.9677 
 
 Surface and Volume Properties
  Accessible surface: 372.15  Positive charged surface: 234.027  Negative charged surface: 138.123  Volume: 149.5
  Hydrophobic surface: 204.049  Hydrophilic surface: 168.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.