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PUBCHEM-ZINC06621724

 MMsINC code: MMs03825339
Type: Neutral
Formula: C25H25N3OS
SMILES:   S(CCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C25H25N3OS/c1-30-16-15-23(25-27-21-9-5-6-10-22(21)28-25)26-24(29)17-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-14,23H,15-17H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.561 g/mol  logS: -7.23193  SlogP: 5.47847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459484  Sterimol/B1: 2.56664  Sterimol/B2: 3.07136  Sterimol/B3: 4.64202
  Sterimol/B4: 9.06792  Sterimol/L: 21.7702 
 
 Surface and Volume Properties
  Accessible surface: 733.997  Positive charged surface: 412.572  Negative charged surface: 310.033  Volume: 412.5
  Hydrophobic surface: 625.75  Hydrophilic surface: 108.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.