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PUBCHEM-ZINC03639854

 MMsINC code: MMs03030890
Type: Ionized
Formula: C21H22N2O4S3
SMILES:   s1c2c([n+](CCCS(=O)(=O)[O-])c1\C=C/1\Sc3c(N\1CCO)cc(cc3)C)cc
cc2
InChI:   InChI=1/C21H22N2O4S3/c1-15-7-8-19-17(13-15)23(10-11-24)21(29-19)14-20-22(9-4-12-30(25,26)27)16-5-2-3-6-18(16)28-20/h2-3,5-8,13-14,24H,4,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.615 g/mol  logS: -5.23382  SlogP: 3.60192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124745  Sterimol/B1: 2.69399  Sterimol/B2: 6.03219  Sterimol/B3: 6.31414
  Sterimol/B4: 6.96417  Sterimol/L: 16.8591 
 
 Surface and Volume Properties
  Accessible surface: 702.645  Positive charged surface: 369.429  Negative charged surface: 333.216  Volume: 404.75
  Hydrophobic surface: 504.323  Hydrophilic surface: 198.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03030889
PUBCHEM-ZINC03639854