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NCID-ZINC01725624

 MMsINC code: MMs02349444
Type: Ionized
Formula: C19H17O3S-
SMILES:   S(=O)(=O)([O-])c1c(cc(cc1C)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H18O3S/c1-13-10-14(2)19(23(20,21)22)17(11-13)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11H,12H2,1-2H3,(H,20,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -5.82167  SlogP: 3.95151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157475  Sterimol/B1: 2.16403  Sterimol/B2: 3.39081  Sterimol/B3: 5.11217
  Sterimol/B4: 8.35984  Sterimol/L: 14.2938 
 
 Surface and Volume Properties
  Accessible surface: 542.558  Positive charged surface: 260.693  Negative charged surface: 272.895  Volume: 306.375
  Hydrophobic surface: 455.907  Hydrophilic surface: 86.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02349443
NCID-ZINC01725624