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ASINEX-ZINC01330070

 MMsINC code: MMs00237002
Type: Neutral
Formula: C30H28N2O4S
SMILES:   s1cccc1CN(C(C(=O)NCc1ccccc1)c1ccc(cc1)C)C(=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C30H28N2O4S/c1-21-9-11-23(12-10-21)28(29(33)31-19-22-6-3-2-4-7-22)32(20-25-8-5-17-37-25)30(34)24-13-14-26-27(18-24)36-16-15-35-26/h2-14,17-18,28H,15-16,19-20H2,1H3,(H,31,33)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.63 g/mol  logS: -7.43148  SlogP: 6.15612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408317  Sterimol/B1: 2.23021  Sterimol/B2: 2.43225  Sterimol/B3: 9.97785
  Sterimol/B4: 11.1013  Sterimol/L: 16.5258 
 
 Surface and Volume Properties
  Accessible surface: 804.981  Positive charged surface: 497.76  Negative charged surface: 307.22  Volume: 484.125
  Hydrophobic surface: 743.013  Hydrophilic surface: 61.968
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.