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PUBCHEM-ZINC01327114

 MMsINC code: MMs02797130
Type: Neutral
Formula: C20H28N4OS
SMILES:   S=C(NCC1OCCC1)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C20H28N4OS/c1-13-10-17-18(11-14(13)2)23-19(22-17)15-5-7-24(8-6-15)20(26)21-12-16-4-3-9-25-16/h10-11,15-16H,3-9,12H2,1-2H3,(H,21,26)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -5.10261  SlogP: 3.41264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373312  Sterimol/B1: 2.13959  Sterimol/B2: 3.98317  Sterimol/B3: 4.48991
  Sterimol/B4: 7.24458  Sterimol/L: 20.8242 
 
 Surface and Volume Properties
  Accessible surface: 676.25  Positive charged surface: 475.265  Negative charged surface: 200.985  Volume: 368.25
  Hydrophobic surface: 565.393  Hydrophilic surface: 110.857
 
 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.