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PUBCHEM-ZINC02924145

 MMsINC code: MMs02960405
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1c2ncnc(N3CCCCC3C)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C21H24N4O2S/c1-13-8-6-7-11-25(13)19-17-14(2)18(28-21(17)23-12-22-19)20(26)24-15-9-4-5-10-16(15)27-3/h4-5,9-10,12-13H,6-8,11H2,1-3H3,(H,24,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -6.20646  SlogP: 4.63942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597887  Sterimol/B1: 3.75973  Sterimol/B2: 4.11938  Sterimol/B3: 4.47175
  Sterimol/B4: 6.89127  Sterimol/L: 17.227 
 
 Surface and Volume Properties
  Accessible surface: 637.648  Positive charged surface: 437.243  Negative charged surface: 198.135  Volume: 374.375
  Hydrophobic surface: 522.198  Hydrophilic surface: 115.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.