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KEYORGANICS-ZINC02556233

 MMsINC code: MMs02110639
Type: Neutral
Formula: C16H9ClN2O3S3
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])\C=C/2\SC(=S)NC\2=O)cc1
InChI:   InChI=1/C16H9ClN2O3S3/c17-10-2-4-11(5-3-10)24-13-6-1-9(7-12(13)19(21)22)8-14-15(20)18-16(23)25-14/h1-8H,(H,18,20,23)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.91 g/mol  logS: -8.71372  SlogP: 4.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874142  Sterimol/B1: 2.7745  Sterimol/B2: 4.76505  Sterimol/B3: 5.80169
  Sterimol/B4: 6.64559  Sterimol/L: 16.2418 
 
 Surface and Volume Properties
  Accessible surface: 599.387  Positive charged surface: 199.627  Negative charged surface: 399.76  Volume: 322.25
  Hydrophobic surface: 317.065  Hydrophilic surface: 282.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.