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PUBCHEM-ZINC03645476

 MMsINC code: MMs03032662
Type: Neutral
Formula: C5H9NO2S
SMILES:   S1CCCNC1C(O)=O
InChI:   InChI=1/C5H9NO2S/c7-5(8)4-6-2-1-3-9-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: -0.57654  SlogP: 0.1236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115661  Sterimol/B1: 2.56312  Sterimol/B2: 3.29388  Sterimol/B3: 3.49253
  Sterimol/B4: 4.1178  Sterimol/L: 9.9993 
 
 Surface and Volume Properties
  Accessible surface: 309.533  Positive charged surface: 211.387  Negative charged surface: 98.146  Volume: 130.875
  Hydrophobic surface: 151.928  Hydrophilic surface: 157.605
 
 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


MMs03032663
PUBCHEM-ZINC03645476