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PUBCHEM-ZINC06019747

 MMsINC code: MMs03494977
Type: Neutral
Formula: C6H13NO3S
SMILES:   S(CCC(NCO)C(O)=O)C
InChI:   InChI=1/C6H13NO3S/c1-11-3-2-5(6(9)10)7-4-8/h5,7-8H,2-4H2,1H3,(H,9,10)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.86185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: -0.04993  SlogP: -0.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877683  Sterimol/B1: 2.67364  Sterimol/B2: 2.93205  Sterimol/B3: 4.55685
  Sterimol/B4: 4.59089  Sterimol/L: 11.5667 
 
 Surface and Volume Properties
  Accessible surface: 384.065  Positive charged surface: 254.908  Negative charged surface: 129.157  Volume: 164.625
  Hydrophobic surface: 183.298  Hydrophilic surface: 200.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03494978
PUBCHEM-ZINC06019747