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CHEMSTAR-ZINC04048151

 MMsINC code: MMs01090488
Type: Neutral
Formula: C26H22ClN3O5S
SMILES:   ClC1C2C(CC1Sc1ccccc1[N+](=O)[O-])C(Nc1c2cc(cc1)C(=O)C)c1cccc
c1[N+](=O)[O-]
InChI:   InChI=1/C26H22ClN3O5S/c1-14(31)15-10-11-19-17(12-15)24-18(26(28-19)16-6-2-3-7-20(16)29(32)33)13-23(25(24)27)36-22-9-5-4-8-21(22)30(34)35/h2-12,18,23-26,28H,13H2,1H3/t18-,23+,24+,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.997 g/mol  logS: -8.90836  SlogP: 7.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10289  Sterimol/B1: 2.27377  Sterimol/B2: 4.20148  Sterimol/B3: 4.48725
  Sterimol/B4: 12.7054  Sterimol/L: 16.343 
 
 Surface and Volume Properties
  Accessible surface: 725.018  Positive charged surface: 327.843  Negative charged surface: 397.175  Volume: 442.5
  Hydrophobic surface: 490.876  Hydrophilic surface: 234.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.