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NCID-ZINC05856306

 MMsINC code: MMs02508780
Type: Neutral
Formula: C14H11ClN4O4S2
SMILES:   Clc1cc2SC(=NS(=O)(=O)c2cc1C)NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11ClN4O4S2/c1-8-6-13-12(7-11(8)15)24-14(18-25(13,22)23)17-16-9-2-4-10(5-3-9)19(20)21/h2-7,16H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.851 g/mol  logS: -5.74146  SlogP: 3.32372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195299  Sterimol/B1: 2.5703  Sterimol/B2: 4.31996  Sterimol/B3: 4.758
  Sterimol/B4: 4.99974  Sterimol/L: 19.0486 
 
 Surface and Volume Properties
  Accessible surface: 582.73  Positive charged surface: 203.932  Negative charged surface: 378.798  Volume: 304.375
  Hydrophobic surface: 348.167  Hydrophilic surface: 234.563
 
 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.