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COMGENEX-ZINC00961762

 MMsINC code: MMs01128138
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)Nc1ccc(cc1)CC)C(OC)=O
InChI:   InChI=1/C20H27N3O3S/c1-5-15-6-8-16(9-7-15)21-20(25)23(11-10-14(2)3)12-18-22-17(13-27-18)19(24)26-4/h6-9,13-14H,5,10-12H2,1-4H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -4.87476  SlogP: 4.83867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860581  Sterimol/B1: 3.66331  Sterimol/B2: 4.55385  Sterimol/B3: 5.51
  Sterimol/B4: 7.94412  Sterimol/L: 19.7231 
 
 Surface and Volume Properties
  Accessible surface: 706.066  Positive charged surface: 470.903  Negative charged surface: 235.163  Volume: 381.875
  Hydrophobic surface: 569.05  Hydrophilic surface: 137.016
 
 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.