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COMGENEX-ZINC04732780

 MMsINC code: MMs01155985
Type: Ionized
Formula: C20H27ClN5OS+
SMILES:   Clc1nc(SCc2cc(ccc2)C(=O)NCC[NH+]2CCCC2)nc(N(C)C)c1
InChI:   InChI=1/C20H26ClN5OS/c1-25(2)18-13-17(21)23-20(24-18)28-14-15-6-5-7-16(12-15)19(27)22-8-11-26-9-3-4-10-26/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H,22,27)/p+1

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Potential Energy
Epot(MMFF94)=29.5379 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: 0.0462693  Sterimol/B1: 3.40491  Sterimol/B2: 3.978  Sterimol/B3: 6.21631
  Sterimol/B4: 8.21564  Sterimol/L: 21.9152 
 
 Surface and Volume Properties
  Accessible surface: 750.116  Positive charged surface: 527.529  Negative charged surface: 222.587  Volume: 402.25
  Hydrophobic surface: 610.531  Hydrophilic surface: 139.585
 
 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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MMs01155984
COMGENEX-ZINC04732780