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NCID-ZINC05011501

 MMsINC code: MMs02427742
Type: Neutral
Formula: C24H32F3N5S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCNN(C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C24H32F3N5S/c1-29(2)28-10-13-31-16-14-30(15-17-31)11-5-12-32-20-6-3-4-7-22(20)33-23-9-8-19(18-21(23)32)24(25,26)27/h3-4,6-9,18,28H,5,10-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.615 g/mol  logS: -4.30138  SlogP: 4.6935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748459  Sterimol/B1: 2.00191  Sterimol/B2: 5.62915  Sterimol/B3: 6.44878
  Sterimol/B4: 7.00402  Sterimol/L: 19.9326 
 
 Surface and Volume Properties
  Accessible surface: 769.648  Positive charged surface: 528.728  Negative charged surface: 240.92  Volume: 449.875
  Hydrophobic surface: 613.898  Hydrophilic surface: 155.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02427743
NCID-ZINC05011501


MMs02427745
NCID-ZINC05011501


MMs02427744
NCID-ZINC05011501