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COMGENEX-ZINC04239379

 MMsINC code: MMs01130806
Type: Neutral
Formula: C17H21N3O4S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1CC)C(O)=O
InChI:   InChI=1/C17H21N3O4S/c1-3-12-6-4-5-7-13(12)19-17(23)20(8-9-24-2)10-15-18-14(11-25-15)16(21)22/h4-7,11H,3,8-10H2,1-2H3,(H,19,23)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -2.7322  SlogP: 3.35057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139627  Sterimol/B1: 1.969  Sterimol/B2: 5.86058  Sterimol/B3: 6.13429
  Sterimol/B4: 6.32008  Sterimol/L: 15.5156 
 
 Surface and Volume Properties
  Accessible surface: 617.858  Positive charged surface: 396.866  Negative charged surface: 220.993  Volume: 334.875
  Hydrophobic surface: 462.431  Hydrophilic surface: 155.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01130807
COMGENEX-ZINC04239379