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NANOSIN-ZINC02029535

 MMsINC code: MMs02201930
Type: Neutral
Formula: C26H16N4O8S
SMILES:   S1(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3)ccc2-c2c1cc(NC(=
O)c1cc([N+](=O)[O-])ccc1)cc2
InChI:   InChI=1/C26H16N4O8S/c31-25(15-3-1-5-19(11-15)29(33)34)27-17-7-9-21-22-10-8-18(14-24(22)39(37,38)23(21)13-17)28-26(32)16-4-2-6-20(12-16)30(35)36/h1-14H,(H,27,31)(H,28,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.5 g/mol  logS: -9.65075  SlogP: 4.8208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142392  Sterimol/B1: 2.61128  Sterimol/B2: 4.54274  Sterimol/B3: 4.62786
  Sterimol/B4: 5.68  Sterimol/L: 25.2943 
 
 Surface and Volume Properties
  Accessible surface: 796.602  Positive charged surface: 295.579  Negative charged surface: 488.91  Volume: 445.125
  Hydrophobic surface: 483.448  Hydrophilic surface: 313.154
 
 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.