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PUBCHEM-ZINC02830250

 MMsINC code: MMs02933193
Type: Neutral
Formula: C18H21N3O5S2
SMILES:   s1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cnc1NC(=O)CCC1CCCCC1
InChI:   InChI=1/C18H21N3O5S2/c22-16(11-6-13-4-2-1-3-5-13)20-18-19-12-17(27-18)28(25,26)15-9-7-14(8-10-15)21(23)24/h7-10,12-13H,1-6,11H2,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=72.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.514 g/mol  logS: -7.32279  SlogP: 4.1831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463958  Sterimol/B1: 2.94729  Sterimol/B2: 4.19151  Sterimol/B3: 4.84851
  Sterimol/B4: 6.16226  Sterimol/L: 20.0059 
 
 Surface and Volume Properties
  Accessible surface: 677.202  Positive charged surface: 372.654  Negative charged surface: 304.548  Volume: 362.875
  Hydrophobic surface: 465.928  Hydrophilic surface: 211.274
 
 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.