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ENAMINE-ZINC03419731

 MMsINC code: MMs01431176
Type: Neutral
Formula: C20H24ClN3O4S2
SMILES:   Clc1sc(S(=O)(=O)N2CCN(CC2)CC(=O)NC(Cc2ccccc2)C(=O)C)cc1
InChI:   InChI=1/C20H24ClN3O4S2/c1-15(25)17(13-16-5-3-2-4-6-16)22-19(26)14-23-9-11-24(12-10-23)30(27,28)20-8-7-18(21)29-20/h2-8,17H,9-14H2,1H3,(H,22,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=110.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.014 g/mol  logS: -4.69638  SlogP: 2.02427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111383  Sterimol/B1: 2.50777  Sterimol/B2: 3.61341  Sterimol/B3: 5.48219
  Sterimol/B4: 9.68686  Sterimol/L: 18.7804 
 
 Surface and Volume Properties
  Accessible surface: 727.114  Positive charged surface: 382.526  Negative charged surface: 344.589  Volume: 411.125
  Hydrophobic surface: 617.357  Hydrophilic surface: 109.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01431177
ENAMINE-ZINC03419731