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CHEMBRIDGE-ZINC02816580

 MMsINC code: MMs00718049
Type: Ionized
Formula: C11H21NO5PS2-
SMILES:   S(P(=S)(OCC)OCC)CC(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C11H22NO5PS2/c1-5-16-18(19,17-6-2)20-7-9(13)12-10(8(3)4)11(14)15/h8,10H,5-7H2,1-4H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=7.06782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.397 g/mol  logS: -3.78249  SlogP: 0.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111874  Sterimol/B1: 2.5393  Sterimol/B2: 3.43319  Sterimol/B3: 4.70878
  Sterimol/B4: 8.12321  Sterimol/L: 15.528 
 
 Surface and Volume Properties
  Accessible surface: 575.407  Positive charged surface: 347.843  Negative charged surface: 227.565  Volume: 305.625
  Hydrophobic surface: 315.851  Hydrophilic surface: 259.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00718048
CHEMBRIDGE-ZINC02816580