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PUBCHEM-ZINC06592879

 MMsINC code: MMs03811517
Type: Neutral
Formula: C21H33N3OS
SMILES:   s1cc(nc1C(N)CCCC)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H33N3OS/c1-3-4-5-17(22)20-24-18(12-26-20)19(25)23-13(2)21-9-14-6-15(10-21)8-16(7-14)11-21/h12-17H,3-11,22H2,1-2H3,(H,23,25)/t13-,14-,15+,16-,17-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=65.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.581 g/mol  logS: -5.65465  SlogP: 4.7633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735118  Sterimol/B1: 2.26429  Sterimol/B2: 3.67336  Sterimol/B3: 3.83164
  Sterimol/B4: 8.84787  Sterimol/L: 17.1122 
 
 Surface and Volume Properties
  Accessible surface: 661.81  Positive charged surface: 474.921  Negative charged surface: 186.89  Volume: 378.125
  Hydrophobic surface: 533.962  Hydrophilic surface: 127.848
 
 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.