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NANOSIN-ZINC02023847

 MMsINC code: MMs02201368
Type: Neutral
Formula: C22H14Cl2N2O3
SMILES:   Clc1cc(NC(=O)c2ccccc2O)ccc1Oc1c2ncccc2c(Cl)cc1
InChI:   InChI=1/C22H14Cl2N2O3/c23-16-8-10-20(21-14(16)5-3-11-25-21)29-19-9-7-13(12-17(19)24)26-22(28)15-4-1-2-6-18(15)27/h1-12,27H,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.271 g/mol  logS: -6.83275  SlogP: 6.2918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599419  Sterimol/B1: 2.87947  Sterimol/B2: 3.50535  Sterimol/B3: 5.51877
  Sterimol/B4: 6.7529  Sterimol/L: 19.0598 
 
 Surface and Volume Properties
  Accessible surface: 658.08  Positive charged surface: 317.359  Negative charged surface: 336.287  Volume: 364.5
  Hydrophobic surface: 573.924  Hydrophilic surface: 84.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.