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COMGENEX-ZINC06694894

 MMsINC code: MMs01186467
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(CN(C(C)C)C(=O)COC)c(N(C)C)cc1
InChI:   InChI=1/C20H27N3O3S/c1-14(2)23(19(24)13-26-5)12-15-11-16(8-9-17(15)22(3)4)21-20(25)18-7-6-10-27-18/h6-11,14H,12-13H2,1-5H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -3.92615  SlogP: 3.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117755  Sterimol/B1: 3.59351  Sterimol/B2: 4.04667  Sterimol/B3: 4.38106
  Sterimol/B4: 7.79904  Sterimol/L: 18.357 
 
 Surface and Volume Properties
  Accessible surface: 644.479  Positive charged surface: 441.516  Negative charged surface: 202.963  Volume: 377
  Hydrophobic surface: 546.325  Hydrophilic surface: 98.154
 
 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.