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ENAMINE-ZINC02888917

 MMsINC code: MMs01288320
Type: Ionized
Formula: C22H25N4O2S+
SMILES:   s1c2CCCCc2c2c1ncnc2N1CC[NH+](CC1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C22H24N4O2S/c1-2-4-19-16(3-1)20-21(23-13-24-22(20)29-19)26-9-7-25(8-10-26)12-15-5-6-17-18(11-15)28-14-27-17/h5-6,11,13H,1-4,7-10,12,14H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -5.62549  SlogP: 2.47024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937584  Sterimol/B1: 3.50017  Sterimol/B2: 4.2822  Sterimol/B3: 4.66758
  Sterimol/B4: 6.90076  Sterimol/L: 16.9898 
 
 Surface and Volume Properties
  Accessible surface: 648.711  Positive charged surface: 477.741  Negative charged surface: 167.047  Volume: 385
  Hydrophobic surface: 501.1  Hydrophilic surface: 147.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01288319
ENAMINE-ZINC02888917