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ENAMINE-ZINC03254315

 MMsINC code: MMs01332584
Type: Neutral
Formula: C14H8ClNO4S
SMILES:   Clc1sc(cc1)C=1COC(=O)C=1c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H8ClNO4S/c15-12-6-5-11(21-12)9-7-20-14(17)13(9)8-3-1-2-4-10(8)16(18)19/h1-6H,7H2

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Potential Energy
Epot(MMFF94)=68.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.74 g/mol  logS: -5.8508  SlogP: 3.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297968  Sterimol/B1: 2.5376  Sterimol/B2: 4.70416  Sterimol/B3: 5.90811
  Sterimol/B4: 6.62878  Sterimol/L: 10.7512 
 
 Surface and Volume Properties
  Accessible surface: 486.527  Positive charged surface: 189.483  Negative charged surface: 297.044  Volume: 255.625
  Hydrophobic surface: 352.629  Hydrophilic surface: 133.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.