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CHEMBLOCK-ZINC04412747

 MMsINC code: MMs00550794
Type: Neutral
Formula: C18H19N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H19N3O6S/c1-13-2-3-14(12-17(13)28(25,26)20-8-10-27-11-9-20)18(22)19-15-4-6-16(7-5-15)21(23)24/h2-7,12H,8-11H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=123.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.431 g/mol  logS: -4.51061  SlogP: 2.17642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263165  Sterimol/B1: 2.57182  Sterimol/B2: 3.18008  Sterimol/B3: 4.0246
  Sterimol/B4: 7.31126  Sterimol/L: 19.8845 
 
 Surface and Volume Properties
  Accessible surface: 615.919  Positive charged surface: 334.778  Negative charged surface: 281.141  Volume: 344.375
  Hydrophobic surface: 431.18  Hydrophilic surface: 184.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.