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PUBCHEM-ZINC02000159

 MMsINC code: MMs02842487
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1cccc1C(O)(C(OC1CCCN(C1)C)=O)c1ccccc1
InChI:   InChI=1/C18H21NO3S/c1-19-11-5-9-15(13-19)22-17(20)18(21,16-10-6-12-23-16)14-7-3-2-4-8-14/h2-4,6-8,10,12,15,21H,5,9,11,13H2,1H3/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -3.58891  SlogP: 2.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165118  Sterimol/B1: 2.84734  Sterimol/B2: 5.30847  Sterimol/B3: 5.43174
  Sterimol/B4: 5.75156  Sterimol/L: 14.4103 
 
 Surface and Volume Properties
  Accessible surface: 572.274  Positive charged surface: 377.277  Negative charged surface: 194.997  Volume: 317.875
  Hydrophobic surface: 525.523  Hydrophilic surface: 46.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02842488
PUBCHEM-ZINC02000159