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ENAMINE-ZINC06589877

 MMsINC code: MMs01680984
Type: Neutral
Formula: C19H25N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(CCc2ccccc2)C)(CC1)C
InChI:   InChI=1/C19H25N3O5S/c1-18(10-11-28(26,27)13-18)20-15(23)12-22-16(24)19(2,21-17(22)25)9-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,20,23)(H,21,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -3.3544  SlogP: 0.62307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989348  Sterimol/B1: 2.30407  Sterimol/B2: 4.36304  Sterimol/B3: 6.72294
  Sterimol/B4: 6.76531  Sterimol/L: 16.8606 
 
 Surface and Volume Properties
  Accessible surface: 659.449  Positive charged surface: 374.459  Negative charged surface: 284.99  Volume: 367.75
  Hydrophobic surface: 438.541  Hydrophilic surface: 220.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.