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PUBCHEM-ZINC06019747

 MMsINC code: MMs03494978
Type: Ionized
Formula: C6H12NO3S-
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)/p-1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.232 g/mol  logS: -0.31038  SlogP: -1.6026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974876  Sterimol/B1: 2.73044  Sterimol/B2: 3.10774  Sterimol/B3: 3.55647
  Sterimol/B4: 4.80143  Sterimol/L: 11.3956 
 
 Surface and Volume Properties
  Accessible surface: 378.355  Positive charged surface: 224.722  Negative charged surface: 153.633  Volume: 163.25
  Hydrophobic surface: 187.23  Hydrophilic surface: 191.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03494977
PUBCHEM-ZINC06019747