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PUBCHEM-ZINC06869278

 MMsINC code: MMs03883441
Type: Neutral
Formula: C21H25N3OS
SMILES:   s1c(ccc1C(=O)NC1CCCCC1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C21H25N3OS/c1-2-14-24-17-11-7-6-10-16(17)23-20(24)18-12-13-19(26-18)21(25)22-15-8-4-3-5-9-15/h6-7,10-13,15H,2-5,8-9,14H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=46.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -6.30597  SlogP: 5.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382376  Sterimol/B1: 2.1556  Sterimol/B2: 2.45459  Sterimol/B3: 4.22277
  Sterimol/B4: 8.4013  Sterimol/L: 19.4547 
 
 Surface and Volume Properties
  Accessible surface: 646.668  Positive charged surface: 417.957  Negative charged surface: 228.712  Volume: 364
  Hydrophobic surface: 565.664  Hydrophilic surface: 81.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.