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ACROSORGANICS-ZINC02001726

 MMsINC code: MMs00012248
Type: Ionized
Formula: C4H6NO2S-
SMILES:   S1CCNC1C(=O)[O-]
InChI:   InChI=1/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)/p-1/t3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: -0.63522  SlogP: -1.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27132  Sterimol/B1: 2.50533  Sterimol/B2: 3.00332  Sterimol/B3: 3.47402
  Sterimol/B4: 4.31154  Sterimol/L: 8.78548 
 
 Surface and Volume Properties
  Accessible surface: 275.304  Positive charged surface: 154.973  Negative charged surface: 120.331  Volume: 109.5
  Hydrophobic surface: 122.454  Hydrophilic surface: 152.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00012247
ACROSORGANICS-ZINC02001726