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ENAMINE-ZINC02888917

 MMsINC code: MMs01288319
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2CCCCc2c2c1ncnc2N1CCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -5.64988  SlogP: 3.88734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109421  Sterimol/B1: 3.33532  Sterimol/B2: 5.3605  Sterimol/B3: 5.58288
  Sterimol/B4: 5.96364  Sterimol/L: 17.1047 
 
 Surface and Volume Properties
  Accessible surface: 646.866  Positive charged surface: 476.559  Negative charged surface: 166.402  Volume: 381
  Hydrophobic surface: 510.841  Hydrophilic surface: 136.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01288320
ENAMINE-ZINC02888917