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PUBCHEM-ZINC06024986

 MMsINC code: MMs03500014
Type: Neutral
Formula: C25H25N3OS
SMILES:   S(CCC(NC(=O)C(c1ccccc1)c1ccccc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C25H25N3OS/c1-30-17-16-22(24-26-20-14-8-9-15-21(20)27-24)28-25(29)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22-23H,16-17H2,1H3,(H,26,27)(H,28,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.561 g/mol  logS: -6.44801  SlogP: 5.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234814  Sterimol/B1: 2.31164  Sterimol/B2: 5.41036  Sterimol/B3: 5.58201
  Sterimol/B4: 9.58839  Sterimol/L: 17.514 
 
 Surface and Volume Properties
  Accessible surface: 705.221  Positive charged surface: 400.368  Negative charged surface: 304.853  Volume: 412.5
  Hydrophobic surface: 605.309  Hydrophilic surface: 99.912
 
 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.