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PUBCHEM-ZINC05726217

 MMsINC code: MMs03360531
Type: Ionized
Formula: C6H13N2O3S+
SMILES:   S1(=O)(=O)CC(NC(=O)C)C([NH3+])C1
InChI:   InChI=1/C6H12N2O3S/c1-4(9)8-6-3-12(10,11)2-5(6)7/h5-6H,2-3,7H2,1H3,(H,8,9)/p+1/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.88432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.247 g/mol  logS: 0.30255  SlogP: -2.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110828  Sterimol/B1: 3.05736  Sterimol/B2: 3.11035  Sterimol/B3: 3.51864
  Sterimol/B4: 4.51165  Sterimol/L: 11.086 
 
 Surface and Volume Properties
  Accessible surface: 362.228  Positive charged surface: 232.327  Negative charged surface: 129.901  Volume: 163.375
  Hydrophobic surface: 191.406  Hydrophilic surface: 170.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03360530
PUBCHEM-ZINC05726217