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PUBCHEM-ZINC02779033

 MMsINC code: MMs02923513
Type: Neutral
Formula: C17H17ClFN3O4S
SMILES:   Clc1cc(F)ccc1CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChI:   InChI=1/C17H17ClFN3O4S/c18-17-11-14(19)2-1-13(17)12-20-7-9-21(10-8-20)27(25,26)16-5-3-15(4-6-16)22(23)24/h1-6,11H,7-10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.857 g/mol  logS: -4.93257  SlogP: 3.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102737  Sterimol/B1: 3.28617  Sterimol/B2: 3.7005  Sterimol/B3: 5.68042
  Sterimol/B4: 6.14331  Sterimol/L: 17.0226 
 
 Surface and Volume Properties
  Accessible surface: 602.893  Positive charged surface: 284.008  Negative charged surface: 318.885  Volume: 337.625
  Hydrophobic surface: 460.075  Hydrophilic surface: 142.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02923514
PUBCHEM-ZINC02779033