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CHEMDIV-ZINC07006095

 MMsINC code: MMs01071245
Type: Ionized
Formula: C17H25N6OS+
SMILES:   s1c(nnc1-n1cccc1C(=O)N1CCCC1)N1CC[NH+](CC1)CC
InChI:   InChI=1/C17H24N6OS/c1-2-20-10-12-22(13-11-20)16-18-19-17(25-16)23-9-5-6-14(23)15(24)21-7-3-4-8-21/h5-6,9H,2-4,7-8,10-13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=67.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.494 g/mol  logS: -3.10832  SlogP: 0.2896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432132  Sterimol/B1: 3.6357  Sterimol/B2: 4.20426  Sterimol/B3: 4.98841
  Sterimol/B4: 6.2373  Sterimol/L: 18.3721 
 
 Surface and Volume Properties
  Accessible surface: 622.952  Positive charged surface: 451.46  Negative charged surface: 171.492  Volume: 350.5
  Hydrophobic surface: 478.559  Hydrophilic surface: 144.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01071244
CHEMDIV-ZINC07006095