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PUBCHEM-ZINC06828908

 MMsINC code: MMs03870747
Type: Neutral
Formula: C17H17ClFN3O4S
SMILES:   Clc1cc(F)ccc1CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2)CC1
InChI:   InChI=1/C17H17ClFN3O4S/c18-17-10-14(19)5-4-13(17)12-20-6-8-21(9-7-20)27(25,26)16-3-1-2-15(11-16)22(23)24/h1-5,10-11H,6-9,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6707 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: 0.103902  Sterimol/B1: 3.5471  Sterimol/B2: 3.88719  Sterimol/B3: 5.66548
  Sterimol/B4: 5.8772  Sterimol/L: 15.7881 
 
 Surface and Volume Properties
  Accessible surface: 605.874  Positive charged surface: 283.502  Negative charged surface: 322.372  Volume: 339.5
  Hydrophobic surface: 463.791  Hydrophilic surface: 142.083
 
 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


MMs03870748
PUBCHEM-ZINC06828908