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PUBCHEM-ZINC01529922

 MMsINC code: MMs02813159
Type: Neutral
Formula: C6H10NO4PS
SMILES:   s1cnc(C)c1CCOP(O)(O)=O
InChI:   InChI=1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-52.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.189 g/mol  logS: -0.34089  SlogP: 0.03309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08101  Sterimol/B1: 2.03941  Sterimol/B2: 3.07622  Sterimol/B3: 3.16841
  Sterimol/B4: 6.15045  Sterimol/L: 13.0434 
 
 Surface and Volume Properties
  Accessible surface: 404.861  Positive charged surface: 232.274  Negative charged surface: 172.588  Volume: 178.875
  Hydrophobic surface: 203.696  Hydrophilic surface: 201.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02813160
PUBCHEM-ZINC01529922