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NCID-ZINC01755907

 MMsINC code: MMs02364577
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)=59.2469 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: 0.120665  Sterimol/B1: 3.29039  Sterimol/B2: 3.34179  Sterimol/B3: 4.12019
  Sterimol/B4: 5.51575  Sterimol/L: 13.8953 
 
 Surface and Volume Properties
  Accessible surface: 463.19  Positive charged surface: 212.665  Negative charged surface: 250.525  Volume: 248.125
  Hydrophobic surface: 289.909  Hydrophilic surface: 173.281
 
 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.