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PUBCHEM-ZINC06593616

 MMsINC code: MMs03812119
Type: Neutral
Formula: C20H31N3OS
SMILES:   s1cc(nc1C(N)CCC)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H31N3OS/c1-3-4-16(21)19-23-17(11-25-19)18(24)22-12(2)20-8-13-5-14(9-20)7-15(6-13)10-20/h11-16H,3-10,21H2,1-2H3,(H,22,24)/t12-,13-,14+,15-,16-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.554 g/mol  logS: -5.13943  SlogP: 4.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858013  Sterimol/B1: 2.29243  Sterimol/B2: 3.05791  Sterimol/B3: 4.46524
  Sterimol/B4: 8.26721  Sterimol/L: 16.0388 
 
 Surface and Volume Properties
  Accessible surface: 629.181  Positive charged surface: 450.733  Negative charged surface: 178.448  Volume: 359
  Hydrophobic surface: 503.849  Hydrophilic surface: 125.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.