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ENAMINE-ZINC03374369

 MMsINC code: MMs01403495
Type: Neutral
Formula: C27H28F3NO6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC1=CC(Oc2c1cc(C(C)C)c(c2)C)=O)=O)c1c
cccc1C(F)(F)F
InChI:   InChI=1/C27H28F3NO6S/c1-16(2)20-14-21-19(13-25(32)37-23(21)12-17(20)3)15-36-26(33)18-8-10-31(11-9-18)38(34,35)24-7-5-4-6-22(24)27(28,29)30/h4-7,12-14,16,18H,8-11,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.582 g/mol  logS: -8.24035  SlogP: 5.39522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300899  Sterimol/B1: 3.65567  Sterimol/B2: 4.14905  Sterimol/B3: 5.59107
  Sterimol/B4: 5.72248  Sterimol/L: 22.5457 
 
 Surface and Volume Properties
  Accessible surface: 802.936  Positive charged surface: 435.832  Negative charged surface: 367.104  Volume: 474
  Hydrophobic surface: 540.86  Hydrophilic surface: 262.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.