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ENAMINE-ZINC06848320

 MMsINC code: MMs01704859
Type: Neutral
Formula: C18H18ClNO4S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)(C(O)=O)c2ccccc2)ccc1
InChI:   InChI=1/C18H18ClNO4S/c19-15-7-4-8-16(13-15)25(23,24)20-11-9-18(10-12-20,17(21)22)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.864 g/mol  logS: -4.15944  SlogP: 3.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208402  Sterimol/B1: 2.46107  Sterimol/B2: 3.97555  Sterimol/B3: 4.27304
  Sterimol/B4: 7.08462  Sterimol/L: 12.963 
 
 Surface and Volume Properties
  Accessible surface: 565.933  Positive charged surface: 273.98  Negative charged surface: 291.953  Volume: 328
  Hydrophobic surface: 441.998  Hydrophilic surface: 123.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01704860
ENAMINE-ZINC06848320