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NCID-ZINC01763024

 MMsINC code: MMs02368313
Type: Neutral
Formula: C9H11NO5S
SMILES:   S(OC(C)C)(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H11NO5S/c1-7(2)15-16(13,14)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=61.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -3.22478  SlogP: 1.7085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120793  Sterimol/B1: 2.90583  Sterimol/B2: 3.30518  Sterimol/B3: 4.23561
  Sterimol/B4: 5.28428  Sterimol/L: 12.8973 
 
 Surface and Volume Properties
  Accessible surface: 408.965  Positive charged surface: 176.158  Negative charged surface: 232.807  Volume: 198.375
  Hydrophobic surface: 218.227  Hydrophilic surface: 190.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.