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NCID-ZINC01755910

 MMsINC code: MMs02364579
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9037 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: 2.36718  Sterimol/B2: 4.08889  Sterimol/B3: 4.98073
  Sterimol/B4: 5.07354  Sterimol/L: 13.8512 
 
 Surface and Volume Properties
  Accessible surface: 464.417  Positive charged surface: 209.388  Negative charged surface: 255.029  Volume: 248.5
  Hydrophobic surface: 282.416  Hydrophilic surface: 182.001
 
 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.