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ENAMINE-ZINC03445305

 MMsINC code: MMs01446960
Type: Neutral
Formula: C22H26N4O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1ccccc1OC)CN1CCOCC1
InChI:   InChI=1/C22H26N4O2S/c1-27-17-8-4-3-7-16(17)23-21-20-15-6-2-5-9-18(15)29-22(20)25-19(24-21)14-26-10-12-28-13-11-26/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.61819  SlogP: 4.42084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994129  Sterimol/B1: 2.43088  Sterimol/B2: 3.05606  Sterimol/B3: 4.60374
  Sterimol/B4: 10.8056  Sterimol/L: 16.1945 
 
 Surface and Volume Properties
  Accessible surface: 667.42  Positive charged surface: 503.39  Negative charged surface: 158.437  Volume: 388.125
  Hydrophobic surface: 606.263  Hydrophilic surface: 61.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs01446961
ENAMINE-ZINC03445305