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ENAMINE-ZINC03311523

 MMsINC code: MMs01364194
Type: Ionized
Formula: C16H22N3OS+
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)C[NH+]1CCCC1)C
InChI:   InChI=1/C16H21N3OS/c1-10-4-5-11-12(8-10)21-16-14(11)15(20)17-13(18-16)9-19-6-2-3-7-19/h10H,2-9H2,1H3,(H,17,18,20)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=27.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -4.18637  SlogP: 1.32494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046012  Sterimol/B1: 2.74745  Sterimol/B2: 3.39503  Sterimol/B3: 3.5896
  Sterimol/B4: 6.06436  Sterimol/L: 17.0456 
 
 Surface and Volume Properties
  Accessible surface: 546.245  Positive charged surface: 409.023  Negative charged surface: 137.221  Volume: 298.875
  Hydrophobic surface: 425.351  Hydrophilic surface: 120.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01364193
ENAMINE-ZINC03311523