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ENAMINE-ZINC07015609

 MMsINC code: MMs01720704
Type: Neutral
Formula: C17H21ClN2O4S2
SMILES:   Clc1sc(S(=O)(=O)N2CCN(CC2)Cc2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C17H21ClN2O4S2/c1-23-14-3-4-15(24-2)13(11-14)12-19-7-9-20(10-8-19)26(21,22)17-6-5-16(18)25-17/h3-6,11H,7-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.95 g/mol  logS: -4.22439  SlogP: 3.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996124  Sterimol/B1: 4.05559  Sterimol/B2: 4.33644  Sterimol/B3: 5.20104
  Sterimol/B4: 5.90169  Sterimol/L: 17.79 
 
 Surface and Volume Properties
  Accessible surface: 628.296  Positive charged surface: 382.185  Negative charged surface: 246.111  Volume: 356.5
  Hydrophobic surface: 550.499  Hydrophilic surface: 77.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01720705
ENAMINE-ZINC07015609