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ENAMINE-ZINC03267853

 MMsINC code: MMs01340545
Type: Ionized
Formula: C17H22N3OS+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+](CC=C)CC=C
InChI:   InChI=1/C17H21N3OS/c1-3-9-20(10-4-2)11-14-18-16(21)15-12-7-5-6-8-13(12)22-17(15)19-14/h3-4H,1-2,5-11H2,(H,18,19,21)/p+1

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Potential Energy
Epot(MMFF94)=15.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -4.11123  SlogP: 1.65714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1073  Sterimol/B1: 2.51278  Sterimol/B2: 2.97169  Sterimol/B3: 5.17905
  Sterimol/B4: 7.63334  Sterimol/L: 15.2553 
 
 Surface and Volume Properties
  Accessible surface: 571.369  Positive charged surface: 387.993  Negative charged surface: 183.376  Volume: 316.25
  Hydrophobic surface: 395.746  Hydrophilic surface: 175.623
 
 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:


MMs01340544
ENAMINE-ZINC03267853