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CHEMDIV-ZINC04675251

 MMsINC code: MMs00941396
Type: Ionized
Formula: C17H25N4OS+
SMILES:   s1cc(nc1Nc1ccc(cc1)C)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C17H24N4OS/c1-4-21(5-2)11-10-18-16(22)15-12-23-17(20-15)19-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,22)(H,19,20)/p+1

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Potential Energy
Epot(MMFF94)=45.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.48 g/mol  logS: -3.77746  SlogP: 1.84962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372905  Sterimol/B1: 2.10088  Sterimol/B2: 2.79369  Sterimol/B3: 4.56023
  Sterimol/B4: 7.52613  Sterimol/L: 20.4165 
 
 Surface and Volume Properties
  Accessible surface: 646.938  Positive charged surface: 433.485  Negative charged surface: 213.453  Volume: 338.125
  Hydrophobic surface: 506.337  Hydrophilic surface: 140.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00941395
CHEMDIV-ZINC04675251