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PUBCHEM-ZINC03656559

 MMsINC code: MMs03035268
Type: Neutral
Formula: C23H25N2O3S2+
SMILES:   S\1c2cc(ccc2N(CCCS(O)(=O)=O)/C/1=C\c1[n+](c2c(cc1)cccc2)CC)C
InChI:   InChI=1/C23H24N2O3S2/c1-3-24-19(11-10-18-7-4-5-8-20(18)24)16-23-25(13-6-14-30(26,27)28)21-12-9-17(2)15-22(21)29-23/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=153.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.596 g/mol  logS: -5.91658  SlogP: 4.34492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152339  Sterimol/B1: 2.30288  Sterimol/B2: 4.1864  Sterimol/B3: 4.92439
  Sterimol/B4: 10.7173  Sterimol/L: 16.3397 
 
 Surface and Volume Properties
  Accessible surface: 648.265  Positive charged surface: 353.448  Negative charged surface: 292.137  Volume: 401
  Hydrophobic surface: 466.312  Hydrophilic surface: 181.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03035269
PUBCHEM-ZINC03656559