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NCID-ZINC01631352

 MMsINC code: MMs02276327
Type: Neutral
Formula: C18H20N6O5S2
SMILES:   S(CC)c1ncnc2n(cnc12)C1OCCCC1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H20N6O5S2/c1-2-30-17-15-16(19-10-20-17)23(11-21-15)18-12(6-5-9-29-18)22-31(27,28)14-8-4-3-7-13(14)24(25)26/h3-4,7-8,10-12,18,22H,2,5-6,9H2,1H3/t12-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=93.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.527 g/mol  logS: -6.02412  SlogP: 2.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174512  Sterimol/B1: 3.38104  Sterimol/B2: 4.25921  Sterimol/B3: 5.00521
  Sterimol/B4: 8.07  Sterimol/L: 16.5497 
 
 Surface and Volume Properties
  Accessible surface: 633.793  Positive charged surface: 389.092  Negative charged surface: 244.701  Volume: 381.5
  Hydrophobic surface: 399.951  Hydrophilic surface: 233.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.