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NCID-ZINC01608040

 MMsINC code: MMs02259606
Type: Ionized
Formula: C6H13NO7PS-
SMILES:   S(=O)(=O)(CCC(N)(C(=O)[O-])C)CP(O)(O)=O
InChI:   InChI=1/C6H14NO7PS/c1-6(7,5(8)9)2-3-16(13,14)4-15(10,11)12/h2-4,7H2,1H3,(H,8,9)(H2,10,11,12)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-33.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.21 g/mol  logS: 0.78568  SlogP: -3.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123575  Sterimol/B1: 2.0844  Sterimol/B2: 3.10608  Sterimol/B3: 4.18027
  Sterimol/B4: 6.06  Sterimol/L: 12.8375 
 
 Surface and Volume Properties
  Accessible surface: 433.183  Positive charged surface: 208.717  Negative charged surface: 224.465  Volume: 206.125
  Hydrophobic surface: 112.859  Hydrophilic surface: 320.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs02259605
NCID-ZINC01608040