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ACROSORGANICS-ZINC01701151

 MMsINC code: MMs00011403
Type: Neutral
Formula: C6H11NO2S
SMILES:   S1CC(NC1CC)C(O)=O
InChI:   InChI=1/C6H11NO2S/c1-2-5-7-4(3-10-5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -0.90375  SlogP: 0.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849959  Sterimol/B1: 2.90028  Sterimol/B2: 3.07246  Sterimol/B3: 3.45186
  Sterimol/B4: 3.68838  Sterimol/L: 11.6571 
 
 Surface and Volume Properties
  Accessible surface: 337.813  Positive charged surface: 222.998  Negative charged surface: 114.815  Volume: 148.125
  Hydrophobic surface: 166.25  Hydrophilic surface: 171.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00011404
ACROSORGANICS-ZINC01701151