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CHEMSTAR-ZINC02870890

 MMsINC code: MMs01082518
Type: Neutral
Formula: C10H14N2O5S
SMILES:   S(=O)(=O)(NCCCOC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N2O5S/c1-17-8-2-7-11-18(15,16)10-5-3-9(4-6-10)12(13)14/h3-6,11H,2,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=28.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.297 g/mol  logS: -2.3575  SlogP: 0.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782362  Sterimol/B1: 2.97819  Sterimol/B2: 3.49394  Sterimol/B3: 4.1816
  Sterimol/B4: 6.69216  Sterimol/L: 15.4579 
 
 Surface and Volume Properties
  Accessible surface: 482.739  Positive charged surface: 274.579  Negative charged surface: 208.16  Volume: 232.125
  Hydrophobic surface: 309.488  Hydrophilic surface: 173.251
 
 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.