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IBS-ZINC01203832

 MMsINC code: MMs01762514
Type: Neutral
Formula: C15H23ClN2O4S
SMILES:   Clc1cc(NCC(C)C)c(cc1S(=O)(=O)NCC(C)C)C(O)=O
InChI:   InChI=1/C15H23ClN2O4S/c1-9(2)7-17-13-6-12(16)14(5-11(13)15(19)20)23(21,22)18-8-10(3)4/h5-6,9-10,17-18H,7-8H2,1-4H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.878 g/mol  logS: -3.18451  SlogP: 3.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056479  Sterimol/B1: 2.30994  Sterimol/B2: 3.44413  Sterimol/B3: 4.01943
  Sterimol/B4: 8.64144  Sterimol/L: 16.4853 
 
 Surface and Volume Properties
  Accessible surface: 593.958  Positive charged surface: 356.432  Negative charged surface: 237.525  Volume: 322.375
  Hydrophobic surface: 347.823  Hydrophilic surface: 246.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01762515
IBS-ZINC01203832