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ENAMINE-ZINC03444732

 MMsINC code: MMs01446538
Type: Neutral
Formula: C23H29N3O6S
SMILES:   S(=O)(=O)(\N=C/1\NCCCCC\1)c1ccc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)
cc1
InChI:   InChI=1/C23H29N3O6S/c1-30-19-13-16(14-20(31-2)23(19)32-3)15-22(27)25-17-8-10-18(11-9-17)33(28,29)26-21-7-5-4-6-12-24-21/h8-11,13-14H,4-7,12,15H2,1-3H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.566 g/mol  logS: -4.7235  SlogP: 3.14437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446807  Sterimol/B1: 2.28893  Sterimol/B2: 3.12657  Sterimol/B3: 5.11409
  Sterimol/B4: 9.5339  Sterimol/L: 22.8417 
 
 Surface and Volume Properties
  Accessible surface: 788.556  Positive charged surface: 594.325  Negative charged surface: 194.232  Volume: 434
  Hydrophobic surface: 635.235  Hydrophilic surface: 153.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.