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NCID-ZINC04824852

 MMsINC code: MMs02410410
Type: Neutral
Formula: C19H22N4O8S
SMILES:   S(OCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCCC)(=O)(=O)
c1ccc(cc1)C
InChI:   InChI=1/C19H22N4O8S/c1-3-10-20-19(24)17(12-31-32(29,30)15-7-4-13(2)5-8-15)21-16-9-6-14(22(25)26)11-18(16)23(27)28/h4-9,11,17,21H,3,10,12H2,1-2H3,(H,20,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=134.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.471 g/mol  logS: -6.12686  SlogP: 2.52362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100022  Sterimol/B1: 2.3048  Sterimol/B2: 3.83793  Sterimol/B3: 4.25614
  Sterimol/B4: 12.7408  Sterimol/L: 17.1736 
 
 Surface and Volume Properties
  Accessible surface: 724.993  Positive charged surface: 349.821  Negative charged surface: 375.172  Volume: 389.25
  Hydrophobic surface: 455.61  Hydrophilic surface: 269.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.