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COMGENEX-ZINC04765695

 MMsINC code: MMs01159191
Type: Neutral
Formula: C17H22N4O4S
SMILES:   S1CCN(C(=O)c2cc([N+](=O)[O-])ccc2)C12CCN(CC2)C(=O)NCC
InChI:   InChI=1/C17H22N4O4S/c1-2-18-16(23)19-8-6-17(7-9-19)20(10-11-26-17)15(22)13-4-3-5-14(12-13)21(24)25/h3-5,12H,2,6-11H2,1H3,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.453 g/mol  logS: -4.19932  SlogP: 2.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10597  Sterimol/B1: 2.21283  Sterimol/B2: 5.01181  Sterimol/B3: 5.24207
  Sterimol/B4: 7.66351  Sterimol/L: 15.6516 
 
 Surface and Volume Properties
  Accessible surface: 595.197  Positive charged surface: 362.218  Negative charged surface: 232.979  Volume: 330.625
  Hydrophobic surface: 408.055  Hydrophilic surface: 187.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.