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COMGENEX-ZINC06713024

 MMsINC code: MMs01192219
Type: Neutral
Formula: C21H29N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(CN(C(=O)COC)CC(C)C)c(N(C)C)cc1
InChI:   InChI=1/C21H29N3O3S/c1-15(2)12-24(20(25)14-27-5)13-16-11-17(8-9-18(16)23(3)4)22-21(26)19-7-6-10-28-19/h6-11,15H,12-14H2,1-5H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -4.00248  SlogP: 3.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145067  Sterimol/B1: 2.25561  Sterimol/B2: 4.50086  Sterimol/B3: 4.74588
  Sterimol/B4: 10.2063  Sterimol/L: 17.8454 
 
 Surface and Volume Properties
  Accessible surface: 681.683  Positive charged surface: 469.237  Negative charged surface: 212.445  Volume: 398
  Hydrophobic surface: 579.569  Hydrophilic surface: 102.114
 
 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.