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PUBCHEM-ZINC04550066

 MMsINC code: MMs03132443
Type: Neutral
Formula: C18H19N3O6S
SMILES:   s1c(C)c(C)c(C(OC(C(=O)Nc2ccccc2[N+](=O)[O-])C)=O)c1NC(=O)C
InChI:   InChI=1/C18H19N3O6S/c1-9-11(3)28-17(19-12(4)22)15(9)18(24)27-10(2)16(23)20-13-7-5-6-8-14(13)21(25)26/h5-8,10H,1-4H3,(H,19,22)(H,20,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=117.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.431 g/mol  logS: -5.5288  SlogP: 3.41554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930801  Sterimol/B1: 2.6704  Sterimol/B2: 3.43113  Sterimol/B3: 5.69777
  Sterimol/B4: 8.84829  Sterimol/L: 16.5521 
 
 Surface and Volume Properties
  Accessible surface: 655.967  Positive charged surface: 324.824  Negative charged surface: 331.143  Volume: 351.125
  Hydrophobic surface: 474.841  Hydrophilic surface: 181.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.