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PUBCHEM-ZINC05929660

 MMsINC code: MMs03448577
Type: Neutral
Formula: C14H12ClN3O5S
SMILES:   Clc1ccc([N+](=O)[O-])cc1NC(=O)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H12ClN3O5S/c1-9-2-5-11(6-3-9)24(22,23)17-14(19)16-13-8-10(18(20)21)4-7-12(13)15/h2-8H,1H3,(H2,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.785 g/mol  logS: -5.47358  SlogP: 3.06702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157558  Sterimol/B1: 2.3648  Sterimol/B2: 4.3205  Sterimol/B3: 5.38176
  Sterimol/B4: 7.73716  Sterimol/L: 13.8867 
 
 Surface and Volume Properties
  Accessible surface: 564.487  Positive charged surface: 228.13  Negative charged surface: 336.357  Volume: 293.125
  Hydrophobic surface: 372.187  Hydrophilic surface: 192.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.