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COMGENEX-ZINC00961647

 MMsINC code: MMs01128065
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1c2c(ccc1)cccc2)C(OC)=O
InChI:   InChI=1/C20H21N3O3S/c1-3-11-23(12-18-21-17(13-27-18)19(24)26-2)20(25)22-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.73306  SlogP: 4.7934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164444  Sterimol/B1: 2.19932  Sterimol/B2: 4.47986  Sterimol/B3: 4.88182
  Sterimol/B4: 11.0122  Sterimol/L: 14.9876 
 
 Surface and Volume Properties
  Accessible surface: 661.713  Positive charged surface: 396.249  Negative charged surface: 253.981  Volume: 361.375
  Hydrophobic surface: 561.647  Hydrophilic surface: 100.066
 
 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.