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PUBCHEM-ZINC00961101

 MMsINC code: MMs02744710
Type: Neutral
Formula: C21H35N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C21H35N3O2S/c1-15(2)11-22-21(26)18-14-27-19(23-18)13-24(12-16(3)4)20(25)10-9-17-7-5-6-8-17/h14-17H,5-13H2,1-4H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=50.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.596 g/mol  logS: -4.57021  SlogP: 4.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612749  Sterimol/B1: 2.93028  Sterimol/B2: 4.33105  Sterimol/B3: 5.0579
  Sterimol/B4: 8.41784  Sterimol/L: 16.6674 
 
 Surface and Volume Properties
  Accessible surface: 723.953  Positive charged surface: 507.549  Negative charged surface: 216.405  Volume: 407.25
  Hydrophobic surface: 575.966  Hydrophilic surface: 147.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.