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CHEMBLOCK-ZINC02490437

 MMsINC code: MMs00532054
Type: Neutral
Formula: C13H18N2O6S
SMILES:   S(=O)(=O)(NCCCCCC(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O6S/c1-21-13(16)5-3-2-4-10-14-22(19,20)12-8-6-11(7-9-12)15(17)18/h6-9,14H,2-5,10H2,1H3

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Potential Energy
Epot(MMFF94)=29.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.361 g/mol  logS: -2.90849  SlogP: 1.6065  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459492  Sterimol/B1: 3.16643  Sterimol/B2: 4.05724  Sterimol/B3: 4.34926
  Sterimol/B4: 6.18596  Sterimol/L: 18.6793 
 
 Surface and Volume Properties
  Accessible surface: 581.51  Positive charged surface: 336.003  Negative charged surface: 245.506  Volume: 285.125
  Hydrophobic surface: 373.512  Hydrophilic surface: 207.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.