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ENAMINE-ZINC02616124

 MMsINC code: MMs01252502
Type: Ionized
Formula: C17H24N3OS+
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)C[NH+]1CCCCC1)C
InChI:   InChI=1/C17H23N3OS/c1-11-5-6-12-13(9-11)22-17-15(12)16(21)18-14(19-17)10-20-7-3-2-4-8-20/h11H,2-10H2,1H3,(H,18,19,21)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=22.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.465 g/mol  logS: -4.38814  SlogP: 1.71504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513983  Sterimol/B1: 2.52375  Sterimol/B2: 3.45629  Sterimol/B3: 4.03756
  Sterimol/B4: 6.4456  Sterimol/L: 17.0377 
 
 Surface and Volume Properties
  Accessible surface: 564.528  Positive charged surface: 426.113  Negative charged surface: 138.415  Volume: 308.5
  Hydrophobic surface: 450.408  Hydrophilic surface: 114.12
 
 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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Parent related molecule:


MMs01252501
ENAMINE-ZINC02616124