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ENAMINE-ZINC02638923

 MMsINC code: MMs01267641
Type: Ionized
Formula: C22H27N4O2S+
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1cc(OC)ccc1)C[NH+]1CCOCC1
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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -5.5938  SlogP: 3.00374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838987  Sterimol/B1: 2.11567  Sterimol/B2: 3.75667  Sterimol/B3: 4.45089
  Sterimol/B4: 12.9276  Sterimol/L: 16.3873 
 
 Surface and Volume Properties
  Accessible surface: 695.934  Positive charged surface: 528.809  Negative charged surface: 161.708  Volume: 399.125
  Hydrophobic surface: 617.302  Hydrophilic surface: 78.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01267640
ENAMINE-ZINC02638923