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NCID-ZINC01755908

 MMsINC code: MMs02364578
Type: Neutral
Formula: C12H14ClNO4S
SMILES:   ClC1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H14ClNO4S/c13-11-3-1-2-4-12(11)19(17,18)10-7-5-9(6-8-10)14(15)16/h5-8,11-12H,1-4H2/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.766 g/mol  logS: -4.037  SlogP: 3.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121353  Sterimol/B1: 3.15124  Sterimol/B2: 3.55821  Sterimol/B3: 4.28872
  Sterimol/B4: 5.51195  Sterimol/L: 13.851 
 
 Surface and Volume Properties
  Accessible surface: 469.438  Positive charged surface: 213.306  Negative charged surface: 256.132  Volume: 248.5
  Hydrophobic surface: 286.204  Hydrophilic surface: 183.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.