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ENAMINE-ZINC03211135

 MMsINC code: MMs01307625
Type: Neutral
Formula: C8H13NO2S
SMILES:   S=C=NCCCCCC(OC)=O
InChI:   InChI=1/C8H13NO2S/c1-11-8(10)5-3-2-4-6-9-7-12/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.263 g/mol  logS: -1.64001  SlogP: 1.8226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417768  Sterimol/B1: 3.04701  Sterimol/B2: 3.08231  Sterimol/B3: 3.31924
  Sterimol/B4: 3.50225  Sterimol/L: 16.4378 
 
 Surface and Volume Properties
  Accessible surface: 433.735  Positive charged surface: 288.345  Negative charged surface: 145.39  Volume: 184.25
  Hydrophobic surface: 265.634  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.