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NCID-ZINC01760550

 MMsINC code: MMs02367032
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H14N2O6S/c1-10(2)11-3-6-13(7-4-11)24(22,23)15-8-5-12(16(18)19)9-14(15)17(20)21/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -6.43425  SlogP: 3.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14673  Sterimol/B1: 3.0033  Sterimol/B2: 4.41155  Sterimol/B3: 4.89432
  Sterimol/B4: 5.58541  Sterimol/L: 15.5415 
 
 Surface and Volume Properties
  Accessible surface: 529.918  Positive charged surface: 226.896  Negative charged surface: 303.022  Volume: 287.125
  Hydrophobic surface: 307.459  Hydrophilic surface: 222.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.