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PUBCHEM-ZINC06383456

 MMsINC code: MMs03698869
Type: Neutral
Formula: C18H17ClN3O3S+
SMILES:   Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(=O)c1[n+](cc[nH]1)C
InChI:   InChI=1/C18H16ClN3O3S/c1-21-11-10-20-18(21)17(23)13-8-9-15(19)16(12-13)26(24,25)22(2)14-6-4-3-5-7-14/h3-12H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.871 g/mol  logS: -4.23506  SlogP: 2.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125993  Sterimol/B1: 3.90233  Sterimol/B2: 4.41117  Sterimol/B3: 5.38335
  Sterimol/B4: 5.69488  Sterimol/L: 14.3566 
 
 Surface and Volume Properties
  Accessible surface: 555.008  Positive charged surface: 341.871  Negative charged surface: 213.136  Volume: 336.375
  Hydrophobic surface: 407.023  Hydrophilic surface: 147.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.