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ENAMINE-ZINC03347340

 MMsINC code: MMs01387213
Type: Ionized
Formula: C18H25N4O2S+
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)C)C
InChI:   InChI=1/C18H24N4O2S/c1-11-3-4-13-14(9-11)25-18-16(13)17(24)19-15(20-18)10-21-5-7-22(8-6-21)12(2)23/h11H,3-10H2,1-2H3,(H,19,20,24)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -3.85677  SlogP: 0.39324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491282  Sterimol/B1: 2.5535  Sterimol/B2: 3.41419  Sterimol/B3: 3.88355
  Sterimol/B4: 6.7769  Sterimol/L: 18.9685 
 
 Surface and Volume Properties
  Accessible surface: 620.138  Positive charged surface: 457.01  Negative charged surface: 163.127  Volume: 344.125
  Hydrophobic surface: 465.307  Hydrophilic surface: 154.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01387212
ENAMINE-ZINC03347340