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ENAMINE-ZINC03263417

 MMsINC code: MMs01338074
Type: Neutral
Formula: C14H21N3OS
SMILES:   S(CC(=O)N1CCCCC1CC)c1nc(ccn1)C
InChI:   InChI=1/C14H21N3OS/c1-3-12-6-4-5-9-17(12)13(18)10-19-14-15-8-7-11(2)16-14/h7-8,12H,3-6,9-10H2,1-2H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -3.57398  SlogP: 2.66822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293186  Sterimol/B1: 2.52179  Sterimol/B2: 2.87474  Sterimol/B3: 3.20577
  Sterimol/B4: 7.34237  Sterimol/L: 15.8689 
 
 Surface and Volume Properties
  Accessible surface: 530.518  Positive charged surface: 382.428  Negative charged surface: 148.09  Volume: 277.125
  Hydrophobic surface: 430.251  Hydrophilic surface: 100.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.