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PUBCHEM-ZINC02838854

 MMsINC code: MMs02934756
Type: Neutral
Formula: C22H21NO3S
SMILES:   S(=O)(=O)(NCCOCc1ccccc1)c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C22H21NO3S/c24-27(25,23-12-13-26-16-17-6-2-1-3-7-17)20-10-11-22-19(15-20)14-18-8-4-5-9-21(18)22/h1-11,15,23H,12-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -6.03066  SlogP: 4.01927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10833  Sterimol/B1: 2.44062  Sterimol/B2: 4.28839  Sterimol/B3: 4.30782
  Sterimol/B4: 9.1168  Sterimol/L: 17.1424 
 
 Surface and Volume Properties
  Accessible surface: 668.818  Positive charged surface: 380.191  Negative charged surface: 277.483  Volume: 358.125
  Hydrophobic surface: 581.759  Hydrophilic surface: 87.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.