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PUBCHEM-ZINC05041854

 MMsINC code: MMs03192028
Type: Neutral
Formula: C12H17N3O3S
SMILES:   S=C(Nc1ccc(cc1[N+](=O)[O-])C)NCCCOC
InChI:   InChI=1/C12H17N3O3S/c1-9-4-5-10(11(8-9)15(16)17)14-12(19)13-6-3-7-18-2/h4-5,8H,3,6-7H2,1-2H3,(H2,13,14,19)

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Potential Energy
Epot(MMFF94)=91.4979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -4.25339  SlogP: 2.22612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185087  Sterimol/B1: 2.77461  Sterimol/B2: 2.86847  Sterimol/B3: 3.13874
  Sterimol/B4: 6.38127  Sterimol/L: 18.0065 
 
 Surface and Volume Properties
  Accessible surface: 532.969  Positive charged surface: 336.033  Negative charged surface: 196.936  Volume: 259.375
  Hydrophobic surface: 370.224  Hydrophilic surface: 162.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.