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NCID-ZINC05369339

 MMsINC code: MMs02455433
Type: Ionized
Formula: C13H10N3O6S-
SMILES:   s1c(NC(Cc2ccccc2)C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O6S/c17-13(18)9(6-8-4-2-1-3-5-8)14-12-10(15(19)20)7-11(23-12)16(21)22/h1-5,7,9,14H,6H2,(H,17,18)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.304 g/mol  logS: -5.12373  SlogP: 1.33757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23353  Sterimol/B1: 2.95622  Sterimol/B2: 3.34362  Sterimol/B3: 5.34887
  Sterimol/B4: 7.40632  Sterimol/L: 13.6147 
 
 Surface and Volume Properties
  Accessible surface: 518.487  Positive charged surface: 185.449  Negative charged surface: 333.038  Volume: 271
  Hydrophobic surface: 285.685  Hydrophilic surface: 232.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02455432
NCID-ZINC05369339