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CHEMBRIDGE-ZINC03105874

 MMsINC code: MMs00752268
Type: Neutral
Formula: C8H16NO4PS2
SMILES:   S(P(=S)(OCC)C)CC(=O)NC(C(O)=O)C
InChI:   InChI=1/C8H16NO4PS2/c1-4-13-14(3,15)16-5-7(10)9-6(2)8(11)12/h6H,4-5H2,1-3H3,(H,9,10)(H,11,12)/t6-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.325 g/mol  logS: -2.53673  SlogP: 1.2847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700879  Sterimol/B1: 2.8335  Sterimol/B2: 3.05703  Sterimol/B3: 4.36347
  Sterimol/B4: 5.14944  Sterimol/L: 16.0305 
 
 Surface and Volume Properties
  Accessible surface: 490.271  Positive charged surface: 293.129  Negative charged surface: 197.142  Volume: 247.125
  Hydrophobic surface: 227.22  Hydrophilic surface: 263.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00752269
CHEMBRIDGE-ZINC03105874