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NCID-ZINC05573416

 MMsINC code: MMs02476741
Type: Neutral
Formula: C26H19N3O5S
SMILES:   S(C(c1cc([N+](=O)[O-])ccc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc
cc1)c1ccccc1
InChI:   InChI=1/C26H19N3O5S/c30-26(19-11-13-20(14-12-19)28(31)32)27-24-16-15-21(29(33)34)17-23(24)25(18-7-3-1-4-8-18)35-22-9-5-2-6-10-22/h1-17,25H,(H,27,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.52 g/mol  logS: -9.49253  SlogP: 6.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271805  Sterimol/B1: 2.48835  Sterimol/B2: 2.77361  Sterimol/B3: 7.5063
  Sterimol/B4: 11.0701  Sterimol/L: 17.004 
 
 Surface and Volume Properties
  Accessible surface: 721.46  Positive charged surface: 291.824  Negative charged surface: 429.636  Volume: 429.875
  Hydrophobic surface: 512.113  Hydrophilic surface: 209.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.