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ENAMINE-ZINC03425340

 MMsINC code: MMs01434069
Type: Ionized
Formula: C18H25N4OS+
SMILES:   s1c2c(nc1C=1C(=O)CN(CCC[NH+](CC)CC)C=1N)cccc2
InChI:   InChI=1/C18H24N4OS/c1-3-21(4-2)10-7-11-22-12-14(23)16(17(22)19)18-20-13-8-5-6-9-15(13)24-18/h5-6,8-9H,3-4,7,10-12,19H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=46.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.491 g/mol  logS: -3.31142  SlogP: 1.1231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705855  Sterimol/B1: 2.08441  Sterimol/B2: 2.64853  Sterimol/B3: 5.79503
  Sterimol/B4: 7.44537  Sterimol/L: 18.423 
 
 Surface and Volume Properties
  Accessible surface: 636.922  Positive charged surface: 433.978  Negative charged surface: 202.943  Volume: 343.25
  Hydrophobic surface: 448.372  Hydrophilic surface: 188.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01434068
ENAMINE-ZINC03425340