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PUBCHEM-ZINC02722356

 MMsINC code: MMs02912171
Type: Neutral
Formula: C25H26N4OS
SMILES:   S=C(Nc1ccc(OC)cc1)N(Cc1ccncc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H26N4OS/c1-18-22(23-5-3-4-6-24(23)27-18)13-16-29(17-19-11-14-26-15-12-19)25(31)28-20-7-9-21(30-2)10-8-20/h3-12,14-15,27H,13,16-17H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.576 g/mol  logS: -5.76858  SlogP: 5.58799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898157  Sterimol/B1: 3.15235  Sterimol/B2: 5.14286  Sterimol/B3: 5.36586
  Sterimol/B4: 8.10304  Sterimol/L: 17.4989 
 
 Surface and Volume Properties
  Accessible surface: 710.873  Positive charged surface: 469.357  Negative charged surface: 237.499  Volume: 427.5
  Hydrophobic surface: 612.118  Hydrophilic surface: 98.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.