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ACROSORGANICS-ZINC02001727

 MMsINC code: MMs00012249
Type: Neutral
Formula: C4H7NO2S
SMILES:   S1CCNC1C(O)=O
InChI:   InChI=1/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.171 g/mol  logS: -0.37477  SlogP: -0.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106688  Sterimol/B1: 2.32972  Sterimol/B2: 2.41941  Sterimol/B3: 3.09473
  Sterimol/B4: 4.53349  Sterimol/L: 9.40175 
 
 Surface and Volume Properties
  Accessible surface: 287.265  Positive charged surface: 191.328  Negative charged surface: 95.9371  Volume: 112.875
  Hydrophobic surface: 122.165  Hydrophilic surface: 165.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00012250
ACROSORGANICS-ZINC02001727