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COMGENEX-ZINC06709007

 MMsINC code: MMs01190351
Type: Neutral
Formula: C23H33N3O3S
SMILES:   s1cccc1C(=O)N(Cc1cc(NC(=O)CC(C)(C)C)ccc1N(C)C)CCOC
InChI:   InChI=1/C23H33N3O3S/c1-23(2,3)15-21(27)24-18-9-10-19(25(4)5)17(14-18)16-26(11-12-29-6)22(28)20-8-7-13-30-20/h7-10,13-14H,11-12,15-16H2,1-6H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.601 g/mol  logS: -5.02652  SlogP: 4.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788524  Sterimol/B1: 3.0619  Sterimol/B2: 5.27782  Sterimol/B3: 5.71038
  Sterimol/B4: 6.06804  Sterimol/L: 18.7812 
 
 Surface and Volume Properties
  Accessible surface: 710.676  Positive charged surface: 535.241  Negative charged surface: 175.435  Volume: 428.75
  Hydrophobic surface: 610.304  Hydrophilic surface: 100.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.