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PUBCHEM-ZINC04260550

 MMsINC code: MMs03108601
Type: Neutral
Formula: C32H29N5O4S
SMILES:   S(=O)(=O)(NCC(=O)N\N=C\c1cn(nc1-c1ccc(OCc2ccccc2)cc1)-c1cccc
c1)c1ccc(cc1)C
InChI:   InChI=1/C32H29N5O4S/c1-24-12-18-30(19-13-24)42(39,40)34-21-31(38)35-33-20-27-22-37(28-10-6-3-7-11-28)36-32(27)26-14-16-29(17-15-26)41-23-25-8-4-2-5-9-25/h2-20,22,34H,21,23H2,1H3,(H,35,38)/b33-20+

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Potential Energy
Epot(MMFF94)=151.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.681 g/mol  logS: -8.24386  SlogP: 5.12172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445357  Sterimol/B1: 2.43588  Sterimol/B2: 2.49154  Sterimol/B3: 6.6665
  Sterimol/B4: 14.9871  Sterimol/L: 22.6508 
 
 Surface and Volume Properties
  Accessible surface: 950.187  Positive charged surface: 520.432  Negative charged surface: 429.755  Volume: 544.75
  Hydrophobic surface: 767.973  Hydrophilic surface: 182.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.