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CHEMDIV-ZINC05050925

 MMsINC code: MMs00983450
Type: Neutral
Formula: C22H19NO4S
SMILES:   s1c-2c(cc1C(=O)NC(C)c1cc3OCCOc3cc1)COc1c-2cccc1
InChI:   InChI=1/C22H19NO4S/c1-13(14-6-7-18-19(10-14)26-9-8-25-18)23-22(24)20-11-15-12-27-17-5-3-2-4-16(17)21(15)28-20/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -6.25035  SlogP: 4.9316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404775  Sterimol/B1: 2.28357  Sterimol/B2: 2.33133  Sterimol/B3: 5.48774
  Sterimol/B4: 8.17903  Sterimol/L: 19.3048 
 
 Surface and Volume Properties
  Accessible surface: 655.559  Positive charged surface: 401.713  Negative charged surface: 253.845  Volume: 358.5
  Hydrophobic surface: 555.1  Hydrophilic surface: 100.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.