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NCID-ZINC05722333

 MMsINC code: MMs02489242
Type: Ionized
Formula: C14H9N2O7S-
SMILES:   S(=O)(Cc1ccc(cc1[N+](=O)[O-])C(=O)[O-])c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C14H10N2O7S/c17-14(18)9-1-2-10(13(7-9)16(21)22)8-24(23)12-5-3-11(4-6-12)15(19)20/h1-7H,8H2,(H,17,18)/p-1/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.299 g/mol  logS: -5.25326  SlogP: 1.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245692  Sterimol/B1: 2.76987  Sterimol/B2: 3.00557  Sterimol/B3: 3.4561
  Sterimol/B4: 5.95452  Sterimol/L: 17.1651 
 
 Surface and Volume Properties
  Accessible surface: 528.08  Positive charged surface: 190.016  Negative charged surface: 338.064  Volume: 276.625
  Hydrophobic surface: 248.968  Hydrophilic surface: 279.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02489241
NCID-ZINC05722333