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ENAMINE-ZINC04242716

 MMsINC code: MMs01536768
Type: Neutral
Formula: C14H10ClFN2O5S
SMILES:   Clc1sc(cc1)C(OC(C(=O)Nc1cc([N+](=O)[O-])c(F)cc1)C)=O
InChI:   InChI=1/C14H10ClFN2O5S/c1-7(23-14(20)11-4-5-12(15)24-11)13(19)17-8-2-3-9(16)10(6-8)18(21)22/h2-7H,1H3,(H,17,19)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.76 g/mol  logS: -6.02768  SlogP: 3.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269099  Sterimol/B1: 2.10388  Sterimol/B2: 2.77772  Sterimol/B3: 3.69477
  Sterimol/B4: 7.17644  Sterimol/L: 18.3708 
 
 Surface and Volume Properties
  Accessible surface: 579.647  Positive charged surface: 213.51  Negative charged surface: 366.137  Volume: 290.375
  Hydrophobic surface: 407.185  Hydrophilic surface: 172.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.