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PUBCHEM-ZINC03130220

 MMsINC code: MMs02998358
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.644 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: 0.317578  Sterimol/B1: 1.97807  Sterimol/B2: 2.77597  Sterimol/B3: 5.81371
  Sterimol/B4: 8.62222  Sterimol/L: 12.7782 
 
 Surface and Volume Properties
  Accessible surface: 521.157  Positive charged surface: 203.451  Negative charged surface: 317.706  Volume: 304.125
  Hydrophobic surface: 278.355  Hydrophilic surface: 242.802
 
 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.