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PUBCHEM-ZINC03639854

 MMsINC code: MMs03030889
Type: Neutral
Formula: C21H23N2O4S3+
SMILES:   s1c2c([n+](CCCS(O)(=O)=O)c1\C=C/1\Sc3c(N\1CCO)cc(cc3)C)cccc2
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/p+1

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Potential Energy
Epot(MMFF94)=111.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.623 g/mol  logS: -5.1623  SlogP: 3.37882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409581  Sterimol/B1: 3.14728  Sterimol/B2: 3.55403  Sterimol/B3: 6.74061
  Sterimol/B4: 6.88711  Sterimol/L: 17.4793 
 
 Surface and Volume Properties
  Accessible surface: 684.42  Positive charged surface: 394.029  Negative charged surface: 290.391  Volume: 404.875
  Hydrophobic surface: 489.135  Hydrophilic surface: 195.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03030890
PUBCHEM-ZINC03639854