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ASINEX-ZINC02895870

 MMsINC code: MMs00280409
Type: Neutral
Formula: C17H18NO3S2+
SMILES:   s1c2c([n+](CCCS(O)(=O)=O)c1C)cc(cc2)-c1ccccc1
InChI:   InChI=1/C17H17NO3S2/c1-13-18(10-5-11-23(19,20)21)16-12-15(8-9-17(16)22-13)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -4.5806  SlogP: 3.14282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569663  Sterimol/B1: 2.60264  Sterimol/B2: 3.33073  Sterimol/B3: 4.0178
  Sterimol/B4: 8.73758  Sterimol/L: 14.6659 
 
 Surface and Volume Properties
  Accessible surface: 569.951  Positive charged surface: 271.678  Negative charged surface: 287.652  Volume: 309
  Hydrophobic surface: 436.06  Hydrophilic surface: 133.891
 
 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


MMs00280410
ASINEX-ZINC02895870