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COMGENEX-ZINC04376084

 MMsINC code: MMs01134040
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2n(CC(C)=C)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)Nc1ccccc1)C
InChI:   InChI=1/C23H26N4O2S/c1-16(2)14-27-20(13-18-9-12-30-22(18)27)21(28)25-10-11-26(17(3)15-25)23(29)24-19-7-5-4-6-8-19/h4-9,12-13,17H,1,10-11,14-15H2,2-3H3,(H,24,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -4.90099  SlogP: 4.9237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673493  Sterimol/B1: 2.35777  Sterimol/B2: 4.1346  Sterimol/B3: 4.48085
  Sterimol/B4: 9.09732  Sterimol/L: 18.613 
 
 Surface and Volume Properties
  Accessible surface: 671.822  Positive charged surface: 394.762  Negative charged surface: 270.527  Volume: 406.75
  Hydrophobic surface: 558.719  Hydrophilic surface: 113.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.