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COMGENEX-ZINC04527478

 MMsINC code: MMs01145455
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2n(Cc3cc(ccc3)C)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)COC)C
InChI:   InChI=1/C23H27N3O3S/c1-16-5-4-6-18(11-16)14-26-20(12-19-7-10-30-23(19)26)22(28)24-8-9-25(17(2)13-24)21(27)15-29-3/h4-7,10-12,17H,8-9,13-15H2,1-3H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -5.10719  SlogP: 3.64522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169155  Sterimol/B1: 2.33135  Sterimol/B2: 3.31803  Sterimol/B3: 5.51867
  Sterimol/B4: 10.8637  Sterimol/L: 16.3932 
 
 Surface and Volume Properties
  Accessible surface: 666.511  Positive charged surface: 421.534  Negative charged surface: 238.986  Volume: 409.875
  Hydrophobic surface: 581.45  Hydrophilic surface: 85.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.