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IFLAB-ZINC04134555

 MMsINC code: MMs02019456
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(Cl)ccc1C
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-3-9(14)6-12(8)16-22(20,21)13-7-10(17(18)19)4-5-11(13)15/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.466  SlogP: 4.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126302  Sterimol/B1: 3.88546  Sterimol/B2: 4.16887  Sterimol/B3: 4.19278
  Sterimol/B4: 6.41527  Sterimol/L: 13.3794 
 
 Surface and Volume Properties
  Accessible surface: 501.785  Positive charged surface: 161.335  Negative charged surface: 340.45  Volume: 276.25
  Hydrophobic surface: 358.823  Hydrophilic surface: 142.962
 
 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.