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ENAMINE-ZINC02659766

 MMsINC code: MMs01281395
Type: Ionized
Formula: C23H28N5O4S2+
SMILES:   s1c2CCCCc2c2c1nc(nc2NS(=O)(=O)c1ccc(NC(=O)C)cc1)C[NH+]1CCOCC
1
InChI:   InChI=1/C23H27N5O4S2/c1-15(29)24-16-6-8-17(9-7-16)34(30,31)27-22-21-18-4-2-3-5-19(18)33-23(21)26-20(25-22)14-28-10-12-32-13-11-28/h6-9H,2-5,10-14H2,1H3,(H,24,29)(H,25,26,27)/p+1

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Potential Energy
Epot(MMFF94)=48.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.64 g/mol  logS: -5.79439  SlogP: 2.01074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862278  Sterimol/B1: 3.17182  Sterimol/B2: 4.92833  Sterimol/B3: 5.38698
  Sterimol/B4: 7.29748  Sterimol/L: 18.6426 
 
 Surface and Volume Properties
  Accessible surface: 704.196  Positive charged surface: 472.454  Negative charged surface: 226.319  Volume: 447.5
  Hydrophobic surface: 545.694  Hydrophilic surface: 158.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01281394
ENAMINE-ZINC02659766