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PUBCHEM-ZINC05046861

 MMsINC code: MMs03192997
Type: Neutral
Formula: C12H20NO4PS
SMILES:   S(=O)(=O)(N(C(P(OCC)(=O)C)c1ccccc1)C)C
InChI:   InChI=1/C12H20NO4PS/c1-5-17-18(3,14)12(13(2)19(4,15)16)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3/t12-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=78.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.335 g/mol  logS: -1.2167  SlogP: 1.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174116  Sterimol/B1: 3.30342  Sterimol/B2: 4.12186  Sterimol/B3: 4.60654
  Sterimol/B4: 5.99134  Sterimol/L: 13.8455 
 
 Surface and Volume Properties
  Accessible surface: 505.472  Positive charged surface: 319.554  Negative charged surface: 185.918  Volume: 274.375
  Hydrophobic surface: 396.788  Hydrophilic surface: 108.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.