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ENAMINE-ZINC03387210

 MMsINC code: MMs01411397
Type: Neutral
Formula: C21H27N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C21H27N3O5S/c1-28-19-11-16-8-10-24(13-17(16)12-20(19)29-2)14-21(25)23-9-7-15-3-5-18(6-4-15)30(22,26)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,25)(H2,22,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.529 g/mol  logS: -3.76951  SlogP: 1.33454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371361  Sterimol/B1: 2.79324  Sterimol/B2: 4.95576  Sterimol/B3: 5.84104
  Sterimol/B4: 5.90838  Sterimol/L: 22.8602 
 
 Surface and Volume Properties
  Accessible surface: 742.274  Positive charged surface: 527.169  Negative charged surface: 215.105  Volume: 398.125
  Hydrophobic surface: 546.912  Hydrophilic surface: 195.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01411398
ENAMINE-ZINC03387210