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ENAMINE-ZINC06509506

 MMsINC code: MMs01665901
Type: Neutral
Formula: C20H24N4O4S
SMILES:   S(CCC(NC(=O)N)C(=O)NNC(=O)c1ccc(cc1)COc1ccccc1)C
InChI:   InChI=1/C20H24N4O4S/c1-29-12-11-17(22-20(21)27)19(26)24-23-18(25)15-9-7-14(8-10-15)13-28-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,23,25)(H,24,26)(H3,21,22,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -4.94721  SlogP: 2.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405391  Sterimol/B1: 2.10878  Sterimol/B2: 3.29814  Sterimol/B3: 4.9804
  Sterimol/B4: 7.8285  Sterimol/L: 23.5131 
 
 Surface and Volume Properties
  Accessible surface: 738.607  Positive charged surface: 435.079  Negative charged surface: 303.528  Volume: 386.875
  Hydrophobic surface: 491.578  Hydrophilic surface: 247.029
 
 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: no related molecules available.