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ACROSORGANICS-ZINC03873551

 MMsINC code: MMs00016193
Type: Neutral
Formula: C4H9NO2S
SMILES:   SCC(N)C(OC)=O
InChI:   InChI=1/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.187 g/mol  logS: -0.67853  SlogP: -0.5835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100467  Sterimol/B1: 2.70051  Sterimol/B2: 2.75588  Sterimol/B3: 3.00767
  Sterimol/B4: 4.24745  Sterimol/L: 10.4294 
 
 Surface and Volume Properties
  Accessible surface: 317.207  Positive charged surface: 225.911  Negative charged surface: 91.2959  Volume: 124
  Hydrophobic surface: 175.813  Hydrophilic surface: 141.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.