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PUBCHEM-ZINC03130219

 MMsINC code: MMs02998357
Type: Neutral
Formula: C16H15ClN2O4S
SMILES:   ClC(C(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C)c1ccccc1)C
InChI:   InChI=1/C16H15ClN2O4S/c1-11(17)16(2,12-6-4-3-5-7-12)24-15-9-8-13(18(20)21)10-14(15)19(22)23/h3-11H,1-2H3/t11-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.825 g/mol  logS: -7.17434  SlogP: 5.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112648  Sterimol/B1: 2.1617  Sterimol/B2: 3.88999  Sterimol/B3: 5.97575
  Sterimol/B4: 6.42859  Sterimol/L: 16.0615 
 
 Surface and Volume Properties
  Accessible surface: 532.445  Positive charged surface: 198.218  Negative charged surface: 334.227  Volume: 303.375
  Hydrophobic surface: 288.801  Hydrophilic surface: 243.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.