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PUBCHEM-ZINC01175830

 MMsINC code: MMs02783538
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1ccccc1CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChI:   InChI=1/C17H18ClN3O4S/c18-17-4-2-1-3-14(17)13-19-9-11-20(12-10-19)26(24,25)16-7-5-15(6-8-16)21(22)23/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -4.63759  SlogP: 3.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125176  Sterimol/B1: 3.18076  Sterimol/B2: 4.21979  Sterimol/B3: 4.25987
  Sterimol/B4: 7.15311  Sterimol/L: 16.2093 
 
 Surface and Volume Properties
  Accessible surface: 588.303  Positive charged surface: 290.528  Negative charged surface: 297.775  Volume: 338.25
  Hydrophobic surface: 442.405  Hydrophilic surface: 145.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02783539
PUBCHEM-ZINC01175830