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IFLAB-ZINC04134554

 MMsINC code: MMs02019455
Type: Neutral
Formula: C14H11ClN2O6S
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C14H11ClN2O6S/c1-23-14(18)10-4-2-3-5-12(10)16-24(21,22)13-8-9(17(19)20)6-7-11(13)15/h2-8,16H,1H3

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Potential Energy
Epot(MMFF94)=77.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.769 g/mol  logS: -4.95297  SlogP: 2.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817671  Sterimol/B1: 3.85518  Sterimol/B2: 4.19306  Sterimol/B3: 4.26351
  Sterimol/B4: 6.22628  Sterimol/L: 16.0137 
 
 Surface and Volume Properties
  Accessible surface: 537.231  Positive charged surface: 235.398  Negative charged surface: 301.832  Volume: 287.75
  Hydrophobic surface: 361.345  Hydrophilic surface: 175.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.