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CHEMSTAR-ZINC04082154

 MMsINC code: MMs01100564
Type: Neutral
Formula: C27H34N4OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCCC)/C/1=N/c1ccc(N(CC)C
C)cc1C
InChI:   InChI=1/C27H34N4OS2/c1-6-10-17-31-25(32)24(26-30(9-4)22-13-11-12-14-23(22)33-26)34-27(31)28-21-16-15-20(18-19(21)5)29(7-2)8-3/h11-16,18H,6-10,17H2,1-5H3/b26-24-,28-27-

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Potential Energy
Epot(MMFF94)=147.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.728 g/mol  logS: -7.6669  SlogP: 7.00552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752716  Sterimol/B1: 2.52218  Sterimol/B2: 4.19472  Sterimol/B3: 4.48295
  Sterimol/B4: 13.5661  Sterimol/L: 18.9242 
 
 Surface and Volume Properties
  Accessible surface: 802.282  Positive charged surface: 518.664  Negative charged surface: 283.618  Volume: 488.25
  Hydrophobic surface: 608.028  Hydrophilic surface: 194.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.