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ENAMINE-ZINC06226716

 MMsINC code: MMs01659922
Type: Neutral
Formula: C21H30N2O4S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OCC(=O)N(C)C1CCCCC1)=O)C
InChI:   InChI=1/C21H30N2O4S/c1-23(17-11-7-4-8-12-17)19(24)15-27-21(26)18(13-14-28-2)22-20(25)16-9-5-3-6-10-16/h3,5-6,9-10,17-18H,4,7-8,11-15H2,1-2H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.547 g/mol  logS: -4.67055  SlogP: 2.8724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343189  Sterimol/B1: 2.72711  Sterimol/B2: 3.15454  Sterimol/B3: 4.32347
  Sterimol/B4: 9.22564  Sterimol/L: 20.9035 
 
 Surface and Volume Properties
  Accessible surface: 731.589  Positive charged surface: 480.462  Negative charged surface: 251.127  Volume: 397.25
  Hydrophobic surface: 603.538  Hydrophilic surface: 128.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.