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ENAMINE-ZINC03261651

 MMsINC code: MMs01337110
Type: Neutral
Formula: C26H27N2O4S2+
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1N/C(/S)=C(/[n+]1ccccc1)\C(=O)c1ccc(
OC)cc1
InChI:   InChI=1/C26H26N2O4S2/c1-3-32-26(30)21-19-9-5-6-10-20(19)34-25(21)27-24(33)22(28-15-7-4-8-16-28)23(29)17-11-13-18(31-2)14-12-17/h4,7-8,11-16H,3,5-6,9-10H2,1-2H3,(H-,27,29,30,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.644 g/mol  logS: -7.18089  SlogP: 5.15054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104203  Sterimol/B1: 2.4621  Sterimol/B2: 4.52022  Sterimol/B3: 4.70088
  Sterimol/B4: 10.4099  Sterimol/L: 18.4629 
 
 Surface and Volume Properties
  Accessible surface: 766.862  Positive charged surface: 506.011  Negative charged surface: 260.85  Volume: 458.25
  Hydrophobic surface: 634.444  Hydrophilic surface: 132.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.