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CHEMSTAR-ZINC04015289

 MMsINC code: MMs01086798
Type: Neutral
Formula: C20H16ClN5O8S
SMILES:   Clc1nc(nc(Oc2ccccc2)c1)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc
1C(OCC)=O
InChI:   InChI=1/C20H16ClN5O8S/c1-2-33-18(27)14-9-8-12(26(29)30)10-15(14)35(31,32)25-20(28)24-19-22-16(21)11-17(23-19)34-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,22,23,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.894 g/mol  logS: -7.61843  SlogP: 3.5176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116663  Sterimol/B1: 2.40519  Sterimol/B2: 3.66159  Sterimol/B3: 5.49952
  Sterimol/B4: 12.547  Sterimol/L: 16.0233 
 
 Surface and Volume Properties
  Accessible surface: 765.864  Positive charged surface: 370.093  Negative charged surface: 395.771  Volume: 409
  Hydrophobic surface: 507.172  Hydrophilic surface: 258.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.