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ASINEX-ZINC00851600

 MMsINC code: MMs00192787
Type: Neutral
Formula: C18H19N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C18H19N3O6S/c1-13-5-6-15(21(23)24)12-17(13)19-18(22)14-3-2-4-16(11-14)28(25,26)20-7-9-27-10-8-20/h2-6,11-12H,7-10H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=104.741 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: 0.0302055  Sterimol/B1: 3.11799  Sterimol/B2: 3.38444  Sterimol/B3: 4.28233
  Sterimol/B4: 8.22971  Sterimol/L: 17.3619 
 
 Surface and Volume Properties
  Accessible surface: 632.027  Positive charged surface: 347.743  Negative charged surface: 284.284  Volume: 345.75
  Hydrophobic surface: 454.075  Hydrophilic surface: 177.952
 
 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.