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ENAMINE-ZINC03433694

 MMsINC code: MMs01439112
Type: Neutral
Formula: C21H28ClN4O3S+
SMILES:   Clc1ccc(cc1)CNC(=O)CN(CC)c1[nH+]cc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C21H27ClN4O3S/c1-2-25(16-21(27)24-14-17-6-8-18(22)9-7-17)20-11-10-19(15-23-20)30(28,29)26-12-4-3-5-13-26/h6-11,15H,2-5,12-14,16H2,1H3,(H,24,27)/p+1

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Potential Energy
Epot(MMFF94)=37.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.999 g/mol  logS: -4.0107  SlogP: 2.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676982  Sterimol/B1: 2.48184  Sterimol/B2: 3.58331  Sterimol/B3: 5.72245
  Sterimol/B4: 7.20466  Sterimol/L: 21.1086 
 
 Surface and Volume Properties
  Accessible surface: 731.767  Positive charged surface: 459.572  Negative charged surface: 272.195  Volume: 419.25
  Hydrophobic surface: 570.97  Hydrophilic surface: 160.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01439113
ENAMINE-ZINC03433694