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KEYORGANICS-ZINC01382520

MMsINC code: MMs02094173

Type: Neutral
Formula: C17H19NO3S
SMILES:   S(=O)(=O)(CCNC(=O)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO3S/c1-14-7-9-16(10-8-14)22(20,21)12-11-18-17(19)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -4.00143  SlogP: 2.12759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381281  Sterimol/B1: 2.28531  Sterimol/B2: 3.61522  Sterimol/B3: 3.62342
  Sterimol/B4: 5.16314  Sterimol/L: 20.025 
 
 Surface and Volume Properties
  Accessible surface: 591.563  Positive charged surface: 337.092  Negative charged surface: 254.471  Volume: 304.125
  Hydrophobic surface: 491.594  Hydrophilic surface: 99.969
 
 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.