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PUBCHEM-ZINC01327103

 MMsINC code: MMs02797128
Type: Neutral
Formula: C18H24N4OS
SMILES:   S=C(NCC1OCCC1)N1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H24N4OS/c24-18(19-12-14-4-3-11-23-14)22-9-7-13(8-10-22)17-20-15-5-1-2-6-16(15)21-17/h1-2,5-6,13-14H,3-4,7-12H2,(H,19,24)(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -4.15477  SlogP: 2.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466402  Sterimol/B1: 2.41736  Sterimol/B2: 3.71537  Sterimol/B3: 4.40671
  Sterimol/B4: 6.50349  Sterimol/L: 19.941 
 
 Surface and Volume Properties
  Accessible surface: 624.984  Positive charged surface: 429.167  Negative charged surface: 195.817  Volume: 336.25
  Hydrophobic surface: 512.154  Hydrophilic surface: 112.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.