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ENAMINE-ZINC03419734

 MMsINC code: MMs01431180
Type: Ionized
Formula: C20H25ClN3O4S2+
SMILES:   Clc1sc(S(=O)(=O)N2CC[NH+](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)/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.022 g/mol  logS: -4.67199  SlogP: 0.60717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082435  Sterimol/B1: 2.32116  Sterimol/B2: 4.31442  Sterimol/B3: 5.82479
  Sterimol/B4: 8.7409  Sterimol/L: 18.575 
 
 Surface and Volume Properties
  Accessible surface: 739.385  Positive charged surface: 390.325  Negative charged surface: 349.06  Volume: 419.625
  Hydrophobic surface: 597.096  Hydrophilic surface: 142.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01431179
ENAMINE-ZINC03419734