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CHEMDIV-ZINC06797838

MMsINC code: MMs01026332

Type: Neutral
Formula: C13H13NO2S
SMILES:   s1c(ccc1C(O)=O)CNc1ccc(cc1)C
InChI:   InChI=1/C13H13NO2S/c1-9-2-4-10(5-3-9)14-8-11-6-7-12(17-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.35215  SlogP: 3.63322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496257  Sterimol/B1: 3.21015  Sterimol/B2: 3.42743  Sterimol/B3: 3.58863
  Sterimol/B4: 3.66843  Sterimol/L: 16.26 
 
 Surface and Volume Properties
  Accessible surface: 481.741  Positive charged surface: 255.391  Negative charged surface: 226.35  Volume: 233.375
  Hydrophobic surface: 361.45  Hydrophilic surface: 120.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01026333
CHEMDIV-ZINC06797838