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ENAMINE-ZINC02621221

 MMsINC code: MMs01255502
Type: Neutral
Formula: C16H25N3OS
SMILES:   S(CC(=O)NC1CCCCC1C)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C16H25N3OS/c1-10-7-5-6-8-14(10)19-15(20)9-21-16-17-12(3)11(2)13(4)18-16/h10,14H,5-9H2,1-4H3,(H,19,20)/t10-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=37.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.462 g/mol  logS: -4.54361  SlogP: 3.18886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432759  Sterimol/B1: 3.11318  Sterimol/B2: 3.66826  Sterimol/B3: 4.28389
  Sterimol/B4: 4.90421  Sterimol/L: 17.7449 
 
 Surface and Volume Properties
  Accessible surface: 585.991  Positive charged surface: 400.755  Negative charged surface: 185.235  Volume: 309.5
  Hydrophobic surface: 468.583  Hydrophilic surface: 117.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.