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PUBCHEM-ZINC03199711

 MMsINC code: MMs03007353
Type: Neutral
Formula: C9H9N2O5S3+
SMILES:   s1c2cc([N+](=O)[O-])c(S(O)(=O)=O)cc2[n+](C)c1SC
InChI:   InChI=1/C9H8N2O5S3/c1-10-5-4-8(19(14,15)16)6(11(12)13)3-7(5)18-9(10)17-2/h3-4H,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=40.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.378 g/mol  logS: -4.40305  SlogP: 1.3961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253648  Sterimol/B1: 1.969  Sterimol/B2: 2.79415  Sterimol/B3: 3.20742
  Sterimol/B4: 7.4181  Sterimol/L: 13.9486 
 
 Surface and Volume Properties
  Accessible surface: 459.807  Positive charged surface: 197.824  Negative charged surface: 261.983  Volume: 234
  Hydrophobic surface: 212.073  Hydrophilic surface: 247.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs03007354
PUBCHEM-ZINC03199711