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ENAMINE-ZINC03286119

 MMsINC code: MMs01350619
Type: Neutral
Formula: C22H32N4O2S
SMILES:   S(CC(=O)N(CC)C1CCCCC1)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H32N4O2S/c1-5-25(18-9-7-6-8-10-18)20(27)15-29-22-24-23-21(26(22)16(2)3)17-11-13-19(28-4)14-12-17/h11-14,16,18H,5-10,15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -6.75592  SlogP: 4.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403107  Sterimol/B1: 2.38327  Sterimol/B2: 2.56351  Sterimol/B3: 4.94432
  Sterimol/B4: 7.94138  Sterimol/L: 21.7505 
 
 Surface and Volume Properties
  Accessible surface: 718.131  Positive charged surface: 500.599  Negative charged surface: 217.532  Volume: 415.125
  Hydrophobic surface: 579.395  Hydrophilic surface: 138.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.