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PUBCHEM-ZINC02390120

 MMsINC code: MMs02886974
Type: Neutral
Formula: C7H11NO2S
SMILES:   S=C=NCCCC(OCC)=O
InChI:   InChI=1/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: -1.56368  SlogP: 1.4325  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473742  Sterimol/B1: 2.5775  Sterimol/B2: 3.12016  Sterimol/B3: 3.43125
  Sterimol/B4: 3.46338  Sterimol/L: 15.2335 
 
 Surface and Volume Properties
  Accessible surface: 402.412  Positive charged surface: 246.902  Negative charged surface: 155.511  Volume: 168.875
  Hydrophobic surface: 217.476  Hydrophilic surface: 184.936
 
 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.