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ENAMINE-ZINC00625629

 MMsINC code: MMs01234138
Type: Neutral
Formula: C27H19N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N2C(=O)C3C(C4c5c(C3c3c4cccc3)cccc5)C2
=O)cc1
InChI:   InChI=1/C27H19N3O4S2/c31-25-23-21-17-5-1-2-6-18(17)22(20-8-4-3-7-19(20)21)24(23)26(32)30(25)15-9-11-16(12-10-15)36(33,34)29-27-28-13-14-35-27/h1-14,21-24H,(H,28,29)/t21-,22+,23-,24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.598 g/mol  logS: -6.31596  SlogP: 4.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107277  Sterimol/B1: 2.63115  Sterimol/B2: 2.72916  Sterimol/B3: 6.45222
  Sterimol/B4: 8.36258  Sterimol/L: 17.2205 
 
 Surface and Volume Properties
  Accessible surface: 726.732  Positive charged surface: 372.727  Negative charged surface: 354.005  Volume: 434.25
  Hydrophobic surface: 550.174  Hydrophilic surface: 176.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.