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ENAMINE-ZINC03350334

 MMsINC code: MMs01389167
Type: Ionized
Formula: C21H26N3OS+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CC(CC(C1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H25N3OS/c1-13-4-6-16(7-5-13)17-12-26-21-19(17)20(25)22-18(23-21)11-24-9-14(2)8-15(3)10-24/h4-7,12,14-15H,8-11H2,1-3H3,(H,22,23,25)/p+1/t14-,15+

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Potential Energy
Epot(MMFF94)=46.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -6.08795  SlogP: 3.05772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590148  Sterimol/B1: 3.1913  Sterimol/B2: 4.35551  Sterimol/B3: 4.53246
  Sterimol/B4: 5.56845  Sterimol/L: 19.5171 
 
 Surface and Volume Properties
  Accessible surface: 656.09  Positive charged surface: 433.185  Negative charged surface: 222.904  Volume: 368.375
  Hydrophobic surface: 533.641  Hydrophilic surface: 122.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01389166
ENAMINE-ZINC03350334