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NCID-ZINC01726892

 MMsINC code: MMs02350556
Type: Neutral
Formula: C26H18N4O8S
SMILES:   S(=O)(=O)(c1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1)c1ccc([N+](=O
)[O-])cc1NC(=O)c1ccccc1
InChI:   InChI=1/C26H18N4O8S/c31-25(17-7-3-1-4-8-17)27-21-15-19(29(33)34)11-13-23(21)39(37,38)24-14-12-20(30(35)36)16-22(24)28-26(32)18-9-5-2-6-10-18/h1-16H,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.516 g/mol  logS: -8.86987  SlogP: 4.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135842  Sterimol/B1: 3.59536  Sterimol/B2: 5.29934  Sterimol/B3: 6.81391
  Sterimol/B4: 7.09222  Sterimol/L: 18.4568 
 
 Surface and Volume Properties
  Accessible surface: 726.769  Positive charged surface: 276.711  Negative charged surface: 450.059  Volume: 449.625
  Hydrophobic surface: 466.566  Hydrophilic surface: 260.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.