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PUBCHEM-ZINC01123979

 MMsINC code: MMs02774904
Type: Neutral
Formula: C18H17ClN4O5S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CCCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C18H17ClN4O5S/c1-22(29(26,27)16-10-8-15(9-11-16)23(24)25)12-2-3-17-20-18(21-28-17)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.876 g/mol  logS: -6.65295  SlogP: 3.55147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456243  Sterimol/B1: 2.13447  Sterimol/B2: 3.75828  Sterimol/B3: 4.64508
  Sterimol/B4: 7.36606  Sterimol/L: 22.2793 
 
 Surface and Volume Properties
  Accessible surface: 679.56  Positive charged surface: 312.223  Negative charged surface: 367.337  Volume: 363
  Hydrophobic surface: 499.052  Hydrophilic surface: 180.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.