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CHEMBRIDGE-ZINC02853763

 MMsINC code: MMs00727291
Type: Neutral
Formula: C23H21N3O8S
SMILES:   S1(=O)C2N(C(C(OCc3ccc([N+](=O)[O-])cc3)=O)C(C1)=C)C(=O)C2NC(
=O)COc1ccccc1
InChI:   InChI=1/C23H21N3O8S/c1-14-13-35(32)22-19(24-18(27)12-33-17-5-3-2-4-6-17)21(28)25(22)20(14)23(29)34-11-15-7-9-16(10-8-15)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)/t19-,20-,22+,35+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.5 g/mol  logS: -5.58559  SlogP: 1.3236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317712  Sterimol/B1: 3.39639  Sterimol/B2: 4.00689  Sterimol/B3: 4.33939
  Sterimol/B4: 6.52337  Sterimol/L: 24.99 
 
 Surface and Volume Properties
  Accessible surface: 777.336  Positive charged surface: 384.213  Negative charged surface: 367.759  Volume: 424.375
  Hydrophobic surface: 503.687  Hydrophilic surface: 273.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.