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ENAMINE-ZINC06509570

 MMsINC code: MMs01665966
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CC1OCCC1)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H25N3O2S/c1-26-19-11-9-18(10-12-19)21-23-24-22(28-16-20-8-5-15-27-20)25(21)14-13-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.76096  SlogP: 4.73387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270202  Sterimol/B1: 2.22963  Sterimol/B2: 3.36039  Sterimol/B3: 3.46535
  Sterimol/B4: 11.2835  Sterimol/L: 19.4271 
 
 Surface and Volume Properties
  Accessible surface: 686.404  Positive charged surface: 451.136  Negative charged surface: 235.268  Volume: 386
  Hydrophobic surface: 606.199  Hydrophilic surface: 80.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.