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ENAMINE-ZINC03367969

 MMsINC code: MMs01399826
Type: Neutral
Formula: C25H27N3O5S2
SMILES:   S\1C=C(N(C(COC)C)/C/1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1oc2c(c
1)cccc2
InChI:   InChI=1/C25H27N3O5S2/c1-18(16-31-2)28-22(24-15-19-5-3-4-6-23(19)33-24)17-34-25(28)26-20-7-9-21(10-8-20)35(29,30)27-11-13-32-14-12-27/h3-10,15,17-18H,11-14,16H2,1-2H3/b26-25+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=214.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.639 g/mol  logS: -6.55588  SlogP: 4.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100305  Sterimol/B1: 2.78594  Sterimol/B2: 5.58789  Sterimol/B3: 6.6885
  Sterimol/B4: 6.70753  Sterimol/L: 19.1532 
 
 Surface and Volume Properties
  Accessible surface: 736.439  Positive charged surface: 460.791  Negative charged surface: 272.767  Volume: 453.375
  Hydrophobic surface: 587.708  Hydrophilic surface: 148.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.