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PUBCHEM-ZINC04781211

 MMsINC code: MMs03170656
Type: Neutral
Formula: C21H35N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)CCCC)C(=O)NCCCC
InChI:   InChI=1/C21H35N3O2S/c1-3-5-13-22-21(26)18-16-27-19(23-18)15-24(14-6-4-2)20(25)12-11-17-9-7-8-10-17/h16-17H,3-15H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=35.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.596 g/mol  logS: -5.19711  SlogP: 5.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497721  Sterimol/B1: 2.52827  Sterimol/B2: 4.67003  Sterimol/B3: 5.05934
  Sterimol/B4: 8.99841  Sterimol/L: 18.3436 
 
 Surface and Volume Properties
  Accessible surface: 757.258  Positive charged surface: 551.959  Negative charged surface: 205.299  Volume: 408.25
  Hydrophobic surface: 631.775  Hydrophilic surface: 125.483
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.