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PUBCHEM-ZINC00961226

 MMsINC code: MMs02744763
Type: Neutral
Formula: C20H34N4O2S
SMILES:   s1cc(nc1CN(CC(C)C)C(=O)NC1CCCCC1)C(=O)NCC(C)C
InChI:   InChI=1/C20H34N4O2S/c1-14(2)10-21-19(25)17-13-27-18(23-17)12-24(11-15(3)4)20(26)22-16-8-6-5-7-9-16/h13-16H,5-12H2,1-4H3,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=19.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.584 g/mol  logS: -3.19938  SlogP: 4.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859799  Sterimol/B1: 2.95939  Sterimol/B2: 4.37969  Sterimol/B3: 6.20718
  Sterimol/B4: 7.59765  Sterimol/L: 16.8008 
 
 Surface and Volume Properties
  Accessible surface: 713.338  Positive charged surface: 499.545  Negative charged surface: 213.793  Volume: 400.75
  Hydrophobic surface: 565.278  Hydrophilic surface: 148.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.