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COMGENEX-ZINC04752152

 MMsINC code: MMs01156979
Type: Ionized
Formula: C20H27ClN5OS+
SMILES:   Clc1nc(SCc2ccc(cc2)C(=O)NCC[NH+](C)C)nc(N2CCCC2)c1
InChI:   InChI=1/C20H26ClN5OS/c1-25(2)12-9-22-19(27)16-7-5-15(6-8-16)14-28-20-23-17(21)13-18(24-20)26-10-3-4-11-26/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,27)/p+1

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Potential Energy
Epot(MMFF94)=28.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.989 g/mol  logS: -5.53501  SlogP: 2.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243959  Sterimol/B1: 2.66915  Sterimol/B2: 2.79628  Sterimol/B3: 4.82466
  Sterimol/B4: 8.69542  Sterimol/L: 23.0299 
 
 Surface and Volume Properties
  Accessible surface: 750.853  Positive charged surface: 528.044  Negative charged surface: 222.809  Volume: 404.75
  Hydrophobic surface: 563.846  Hydrophilic surface: 187.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01156978
COMGENEX-ZINC04752152