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CHEMBRIDGE-ZINC01912020

 MMsINC code: MMs00699946
Type: Neutral
Formula: C27H29N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1c(cccc1CC)CC)C2=O)-c1ccc(OCCC)cc1
InChI:   InChI=1/C27H29N3O3S/c1-4-14-33-21-12-10-20(11-13-21)22-16-34-26-24(22)27(32)30(17-28-26)15-23(31)29-25-18(5-2)8-7-9-19(25)6-3/h7-13,16-17H,4-6,14-15H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.613 g/mol  logS: -8.3003  SlogP: 6.08294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706804  Sterimol/B1: 2.19872  Sterimol/B2: 3.35932  Sterimol/B3: 4.48626
  Sterimol/B4: 12.3109  Sterimol/L: 17.5306 
 
 Surface and Volume Properties
  Accessible surface: 763.438  Positive charged surface: 462.661  Negative charged surface: 300.777  Volume: 462.125
  Hydrophobic surface: 612.447  Hydrophilic surface: 150.991
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.