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PUBCHEM-ZINC02972508

 MMsINC code: MMs02970083
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1cccc1C(=O)NCC(N1CCN(CC1)c1ccccc1OC)c1cccnc1
InChI:   InChI=1/C23H26N4O2S/c1-29-21-8-3-2-7-19(21)26-11-13-27(14-12-26)20(18-6-4-10-24-16-18)17-25-23(28)22-9-5-15-30-22/h2-10,15-16,20H,11-14,17H2,1H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -3.6663  SlogP: 3.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855836  Sterimol/B1: 2.44945  Sterimol/B2: 2.91453  Sterimol/B3: 7.06014
  Sterimol/B4: 8.3037  Sterimol/L: 19.7274 
 
 Surface and Volume Properties
  Accessible surface: 707.879  Positive charged surface: 474.131  Negative charged surface: 233.748  Volume: 407.25
  Hydrophobic surface: 634.94  Hydrophilic surface: 72.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02970084
PUBCHEM-ZINC02972508