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ENAMINE-ZINC03426506

 MMsINC code: MMs01434805
Type: Neutral
Formula: C21H32N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C21H32N2O5S/c1-5-23(6-2)29(26,27)19-13-17(12-11-16(19)4)21(25)28-14-20(24)22-18-10-8-7-9-15(18)3/h11-13,15,18H,5-10,14H2,1-4H3,(H,22,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.562 g/mol  logS: -4.34054  SlogP: 2.87722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545644  Sterimol/B1: 2.55647  Sterimol/B2: 3.68899  Sterimol/B3: 6.48207
  Sterimol/B4: 7.08567  Sterimol/L: 19.5859 
 
 Surface and Volume Properties
  Accessible surface: 719.76  Positive charged surface: 486.603  Negative charged surface: 233.157  Volume: 406.875
  Hydrophobic surface: 544.563  Hydrophilic surface: 175.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.