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COMBIBLOCK-ZINC04369120

 MMsINC code: MMs01120439
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(=O)(=O)(NCC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H10N2O4S/c1-2-9-15(13,14)8-5-3-4-7(6-8)10(11)12/h3-6,9H,2H2,1H3

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Potential Energy
Epot(MMFF94)=17.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -2.3403  SlogP: 0.893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140215  Sterimol/B1: 2.35265  Sterimol/B2: 3.93292  Sterimol/B3: 5.0839
  Sterimol/B4: 5.14251  Sterimol/L: 11.8406 
 
 Surface and Volume Properties
  Accessible surface: 404.374  Positive charged surface: 185.915  Negative charged surface: 218.459  Volume: 188.5
  Hydrophobic surface: 216.31  Hydrophilic surface: 188.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.