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ASINEX-ZINC00837490

 MMsINC code: MMs00187191
Type: Neutral
Formula: C31H26N2O4S
SMILES:   S1(=O)(=O)N(CC(O)Cn2c3c(cc(cc3)C)c(c2-c2ccccc2)-c2ccccc2)C(=
O)c2c1cccc2
InChI:   InChI=1/C31H26N2O4S/c1-21-16-17-27-26(18-21)29(22-10-4-2-5-11-22)30(23-12-6-3-7-13-23)32(27)19-24(34)20-33-31(35)25-14-8-9-15-28(25)38(33,36)37/h2-18,24,34H,19-20H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.625 g/mol  logS: -8.89766  SlogP: 5.75572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140344  Sterimol/B1: 2.35743  Sterimol/B2: 4.12627  Sterimol/B3: 5.57853
  Sterimol/B4: 12.026  Sterimol/L: 18.6921 
 
 Surface and Volume Properties
  Accessible surface: 794.667  Positive charged surface: 423.853  Negative charged surface: 366.174  Volume: 490.625
  Hydrophobic surface: 689.593  Hydrophilic surface: 105.074
 
 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.