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ASINEX-ZINC00839691

 MMsINC code: MMs00187537
Type: Neutral
Formula: C21H15ClF3N3O5S
SMILES:   Clc1ccc(NC(=O)CN(S(=O)(=O)c2ccccc2)c2cc([N+](=O)[O-])ccc2)cc
1C(F)(F)F
InChI:   InChI=1/C21H15ClF3N3O5S/c22-19-10-9-14(11-18(19)21(23,24)25)26-20(29)13-27(15-5-4-6-16(12-15)28(30)31)34(32,33)17-7-2-1-3-8-17/h1-12H,13H2,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.88 g/mol  logS: -7.6998  SlogP: 5.4125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815186  Sterimol/B1: 3.01245  Sterimol/B2: 3.05396  Sterimol/B3: 5.34257
  Sterimol/B4: 10.2024  Sterimol/L: 17.7739 
 
 Surface and Volume Properties
  Accessible surface: 693.285  Positive charged surface: 239.063  Negative charged surface: 454.221  Volume: 397.5
  Hydrophobic surface: 437.287  Hydrophilic surface: 255.998
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.