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COMGENEX-ZINC06690008

 MMsINC code: MMs01185232
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S=C(NCCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O)NCC
InChI:   InChI=1/C18H24N4O3S/c1-2-19-18(26)20-8-7-16-21-14-10-12(17(23)24)5-6-15(14)22(16)11-13-4-3-9-25-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,23,24)(H2,19,20,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -3.7875  SlogP: 2.20637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046039  Sterimol/B1: 3.73123  Sterimol/B2: 3.74177  Sterimol/B3: 5.90537
  Sterimol/B4: 7.50201  Sterimol/L: 19.1522 
 
 Surface and Volume Properties
  Accessible surface: 667.704  Positive charged surface: 459.486  Negative charged surface: 208.218  Volume: 355.5
  Hydrophobic surface: 422.721  Hydrophilic surface: 244.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01185233
COMGENEX-ZINC06690008