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ENAMINE-ZINC02816769

 MMsINC code: MMs01287759
Type: Neutral
Formula: C25H24N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)-c1ccccc1)C(O)=O)C
InChI:   InChI=1/C25H24N2O4S/c1-32-16-15-22(25(30)31)27-24(29)20-9-5-6-10-21(20)26-23(28)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -7.11687  SlogP: 4.542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107217  Sterimol/B1: 1.969  Sterimol/B2: 2.73096  Sterimol/B3: 8.4757
  Sterimol/B4: 9.61114  Sterimol/L: 19.501 
 
 Surface and Volume Properties
  Accessible surface: 758.369  Positive charged surface: 397.087  Negative charged surface: 349.916  Volume: 424.625
  Hydrophobic surface: 584.788  Hydrophilic surface: 173.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01287760
ENAMINE-ZINC02816769