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ENAMINE-ZINC02638923

 MMsINC code: MMs01267640
Type: Neutral
Formula: C22H26N4O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1cc(OC)ccc1)CN1CCOCC1
InChI:   InChI=1/C22H26N4O2S/c1-27-16-6-4-5-15(13-16)23-21-20-17-7-2-3-8-18(17)29-22(20)25-19(24-21)14-26-9-11-28-12-10-26/h4-6,13H,2-3,7-12,14H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.427 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: 0.105027  Sterimol/B1: 2.32607  Sterimol/B2: 3.40362  Sterimol/B3: 4.56866
  Sterimol/B4: 12.0637  Sterimol/L: 15.7781 
 
 Surface and Volume Properties
  Accessible surface: 669.299  Positive charged surface: 503.515  Negative charged surface: 159.655  Volume: 388.125
  Hydrophobic surface: 604.809  Hydrophilic surface: 64.49
 
 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


MMs01267641
ENAMINE-ZINC02638923