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ASINEX-ZINC00847734

 MMsINC code: MMs00191010
Type: Neutral
Formula: C18H19N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H19N3O6S/c1-13-5-6-14(11-17(13)28(25,26)20-7-9-27-10-8-20)18(22)19-15-3-2-4-16(12-15)21(23)24/h2-6,11-12H,7-10H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=117.662 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: 0.0566523  Sterimol/B1: 2.79051  Sterimol/B2: 3.46702  Sterimol/B3: 4.43763
  Sterimol/B4: 6.79586  Sterimol/L: 18.2767 
 
 Surface and Volume Properties
  Accessible surface: 622.619  Positive charged surface: 335.255  Negative charged surface: 287.364  Volume: 344.125
  Hydrophobic surface: 438.684  Hydrophilic surface: 183.935
 
 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.