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ENAMINE-ZINC03371813

 MMsINC code: MMs01402303
Type: Neutral
Formula: C23H28N4OS
SMILES:   Sc1nnc(n1\N=C\c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C23H28N4OS/c1-22(2,3)17-12-15(13-18(19(17)28)23(4,5)6)14-24-27-20(25-26-21(27)29)16-10-8-7-9-11-16/h7-14,28H,1-6H3,(H,26,29)/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -9.24022  SlogP: 5.4166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255751  Sterimol/B1: 2.27661  Sterimol/B2: 5.54594  Sterimol/B3: 6.95768
  Sterimol/B4: 9.67861  Sterimol/L: 14.9856 
 
 Surface and Volume Properties
  Accessible surface: 692.426  Positive charged surface: 393.654  Negative charged surface: 298.772  Volume: 408
  Hydrophobic surface: 466.51  Hydrophilic surface: 225.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.