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CHEMDIV-ZINC04129081

 MMsINC code: MMs00928391
Type: Neutral
Formula: C25H34N4O4S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)NCCCN1CCN(CC1)C
InChI:   InChI=1/C25H34N4O4S/c1-27-10-12-29(13-11-27)9-6-8-26-24(30)22-17-15-19(32-3)20(33-4)16-18(17)25(31)28(2)23(22)21-7-5-14-34-21/h5,7,14-16,22-23H,6,8-13H2,1-4H3,(H,26,30)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.637 g/mol  logS: -3.47774  SlogP: 2.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766981  Sterimol/B1: 4.20426  Sterimol/B2: 4.42006  Sterimol/B3: 5.76533
  Sterimol/B4: 8.98988  Sterimol/L: 18.7864 
 
 Surface and Volume Properties
  Accessible surface: 782.72  Positive charged surface: 634.319  Negative charged surface: 148.401  Volume: 462.875
  Hydrophobic surface: 709.675  Hydrophilic surface: 73.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00928392
CHEMDIV-ZINC04129081