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ENAMINE-ZINC05756942

 MMsINC code: MMs01637757
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1cc(ccc1)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11ClN2O4S/c14-11-3-1-2-10(8-11)9-15-21(19,20)13-6-4-12(5-7-13)16(17)18/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.51528  SlogP: 2.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980068  Sterimol/B1: 2.49057  Sterimol/B2: 3.60437  Sterimol/B3: 4.10724
  Sterimol/B4: 6.63242  Sterimol/L: 16.1318 
 
 Surface and Volume Properties
  Accessible surface: 522.248  Positive charged surface: 191.84  Negative charged surface: 330.408  Volume: 263.875
  Hydrophobic surface: 358.311  Hydrophilic surface: 163.937
 
 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.