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ENAMINE-ZINC04836513

 MMsINC code: MMs01556162
Type: Neutral
Formula: C21H30N2O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C21H30N2O5S/c1-16(20(24)22-18-8-4-5-9-18)28-21(25)17-10-12-19(13-11-17)29(26,27)23-14-6-2-3-7-15-23/h10-13,16,18H,2-9,14-15H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.546 g/mol  logS: -4.09179  SlogP: 2.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039487  Sterimol/B1: 2.34686  Sterimol/B2: 3.3718  Sterimol/B3: 4.55093
  Sterimol/B4: 7.27085  Sterimol/L: 21.4477 
 
 Surface and Volume Properties
  Accessible surface: 714.257  Positive charged surface: 469.599  Negative charged surface: 244.657  Volume: 394.5
  Hydrophobic surface: 580.167  Hydrophilic surface: 134.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.