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ENAMINE-ZINC03885825

 MMsINC code: MMs01527529
Type: Neutral
Formula: C12H11ClN4O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])c(NN)cc2)cc1
InChI:   InChI=1/C12H11ClN4O4S/c13-8-1-3-9(4-2-8)16-22(20,21)10-5-6-11(15-14)12(7-10)17(18)19/h1-7,15-16H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.763 g/mol  logS: -4.27205  SlogP: 2.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188827  Sterimol/B1: 2.7456  Sterimol/B2: 5.05934  Sterimol/B3: 5.60654
  Sterimol/B4: 5.73951  Sterimol/L: 12.4576 
 
 Surface and Volume Properties
  Accessible surface: 518.832  Positive charged surface: 214.117  Negative charged surface: 304.715  Volume: 266.875
  Hydrophobic surface: 278.483  Hydrophilic surface: 240.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.