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COMGENEX-ZINC04527477

 MMsINC code: MMs01145454
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.012 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: 0.18511  Sterimol/B1: 2.38794  Sterimol/B2: 3.3726  Sterimol/B3: 5.67021
  Sterimol/B4: 10.732  Sterimol/L: 16.4011 
 
 Surface and Volume Properties
  Accessible surface: 674.958  Positive charged surface: 436.09  Negative charged surface: 233.446  Volume: 407
  Hydrophobic surface: 589.729  Hydrophilic surface: 85.229
 
 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.