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PUBCHEM-ZINC05160449

 MMsINC code: MMs03216071
Type: Ionized
Formula: C9H15N2O5S-
SMILES:   S(CC(NC(=O)C)C(=O)[O-])CCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.294 g/mol  logS: -1.14367  SlogP: -4.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562559  Sterimol/B1: 2.51765  Sterimol/B2: 3.11784  Sterimol/B3: 3.46719
  Sterimol/B4: 7.25555  Sterimol/L: 15.0438 
 
 Surface and Volume Properties
  Accessible surface: 486.317  Positive charged surface: 277.569  Negative charged surface: 208.748  Volume: 229.125
  Hydrophobic surface: 193.724  Hydrophilic surface: 292.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03216070
PUBCHEM-ZINC05160449