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ENAMINE-ZINC02656739

 MMsINC code: MMs01279479
Type: Neutral
Formula: C19H18ClN3O6S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CN2S(=O)(=O)c3c(cccc3)C2=O)c
c1
InChI:   InChI=1/C19H18ClN3O6S2/c20-14-5-7-15(8-6-14)30(26,27)22-11-9-21(10-12-22)18(24)13-23-19(25)16-3-1-2-4-17(16)31(23,28)29/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.953 g/mol  logS: -4.48408  SlogP: 1.0176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615065  Sterimol/B1: 3.24039  Sterimol/B2: 4.08569  Sterimol/B3: 4.3064
  Sterimol/B4: 5.44848  Sterimol/L: 20.5358 
 
 Surface and Volume Properties
  Accessible surface: 688.096  Positive charged surface: 327.705  Negative charged surface: 360.391  Volume: 384.75
  Hydrophobic surface: 508.723  Hydrophilic surface: 179.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.