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IBS-ZINC01262828

 MMsINC code: MMs01764970
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1cccc1C(=O)N(Cc1cc2c(nc1O)cccc2)C1CCCCC1
InChI:   InChI=1/C21H22N2O2S/c24-20-16(13-15-7-4-5-10-18(15)22-20)14-23(17-8-2-1-3-9-17)21(25)19-11-6-12-26-19/h4-7,10-13,17H,1-3,8-9,14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.00858  SlogP: 5.2434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104998  Sterimol/B1: 3.22981  Sterimol/B2: 4.45842  Sterimol/B3: 4.45891
  Sterimol/B4: 6.90766  Sterimol/L: 15.1456 
 
 Surface and Volume Properties
  Accessible surface: 570.844  Positive charged surface: 336.152  Negative charged surface: 229.492  Volume: 345.625
  Hydrophobic surface: 492.531  Hydrophilic surface: 78.313
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.