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COMGENEX-ZINC00963741

 MMsINC code: MMs01128560
Type: Neutral
Formula: C18H23N3O3S
SMILES:   s1cc(nc1CN(C(C)(C)C)C(=O)Nc1ccccc1)C(OCC)=O
InChI:   InChI=1/C18H23N3O3S/c1-5-24-16(22)14-12-25-15(20-14)11-21(18(2,3)4)17(23)19-13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -3.63504  SlogP: 4.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759528  Sterimol/B1: 2.63815  Sterimol/B2: 4.06576  Sterimol/B3: 5.07015
  Sterimol/B4: 6.47172  Sterimol/L: 18.1585 
 
 Surface and Volume Properties
  Accessible surface: 624.484  Positive charged surface: 370.61  Negative charged surface: 253.873  Volume: 342.5
  Hydrophobic surface: 485.025  Hydrophilic surface: 139.459
 
 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.