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ASINEX-ZINC03151708

 MMsINC code: MMs00287014
Type: Neutral
Formula: C14H12ClNO4S
SMILES:   ClC(CS(=O)(=O)c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C14H12ClNO4S/c15-14(11-5-2-1-3-6-11)10-21(19,20)13-8-4-7-12(9-13)16(17)18/h1-9,14H,10H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.772 g/mol  logS: -4.84898  SlogP: 3.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11755  Sterimol/B1: 2.2597  Sterimol/B2: 4.33286  Sterimol/B3: 4.59256
  Sterimol/B4: 5.65362  Sterimol/L: 14.9666 
 
 Surface and Volume Properties
  Accessible surface: 520.124  Positive charged surface: 197.134  Negative charged surface: 322.989  Volume: 268.125
  Hydrophobic surface: 340.367  Hydrophilic surface: 179.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.