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PEAKDALE-ZINC01496673

 MMsINC code: MMs02610102
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(C(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)Cc1ccccc1C
InChI:   InChI=1/C21H20N2O4S/c1-14-8-4-5-9-15(14)13-28-20(24)16-10-6-7-11-17(16)27-21-22-18(25-2)12-19(23-21)26-3/h4-12H,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -6.99004  SlogP: 4.93452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19663  Sterimol/B1: 3.6008  Sterimol/B2: 5.91414  Sterimol/B3: 5.91633
  Sterimol/B4: 7.59876  Sterimol/L: 15.1773 
 
 Surface and Volume Properties
  Accessible surface: 668.577  Positive charged surface: 442.422  Negative charged surface: 226.155  Volume: 368.625
  Hydrophobic surface: 580.697  Hydrophilic surface: 87.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.