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NCID-ZINC01660280

 MMsINC code: MMs02297721
Type: Neutral
Formula: C29H28N3O4S2+
SMILES:   S(=O)(=O)(c1ccc(NC(=O)c2ccccc2SC(=O)CCCC[n+]2ccccc2)cc1)c1cc
c(N)cc1
InChI:   InChI=1/C29H27N3O4S2/c30-22-11-15-24(16-12-22)38(35,36)25-17-13-23(14-18-25)31-29(34)26-8-2-3-9-27(26)37-28(33)10-4-7-21-32-19-5-1-6-20-32/h1-3,5-6,8-9,11-20H,4,7,10,21,30H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.692 g/mol  logS: -7.14029  SlogP: 5.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525695  Sterimol/B1: 2.41592  Sterimol/B2: 3.97744  Sterimol/B3: 4.28432
  Sterimol/B4: 14.4371  Sterimol/L: 22.042 
 
 Surface and Volume Properties
  Accessible surface: 883.861  Positive charged surface: 516.364  Negative charged surface: 367.497  Volume: 504
  Hydrophobic surface: 665.642  Hydrophilic surface: 218.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.