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PUBCHEM-ZINC05862043

 MMsINC code: MMs03422286
Type: Neutral
Formula: C7H14NO4PS2
SMILES:   S(P(=S)(OCC)C)CC(=O)NCC(O)=O
InChI:   InChI=1/C7H14NO4PS2/c1-3-12-13(2,14)15-5-6(9)8-4-7(10)11/h3-5H2,1-2H3,(H,8,9)(H,10,11)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.298 g/mol  logS: -2.20952  SlogP: 0.8962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445352  Sterimol/B1: 2.75961  Sterimol/B2: 2.99617  Sterimol/B3: 4.75058
  Sterimol/B4: 4.76393  Sterimol/L: 15.8331 
 
 Surface and Volume Properties
  Accessible surface: 474.266  Positive charged surface: 273.476  Negative charged surface: 200.79  Volume: 227.875
  Hydrophobic surface: 195.687  Hydrophilic surface: 278.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03422287
PUBCHEM-ZINC05862043