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PUBCHEM-ZINC03834110

 MMsINC code: MMs03077539
Type: Neutral
Formula: C32H35BrN2O2S
SMILES:   Brc1cc(ccc1CN1CCCC1)Cc1c2c(sc1-c1ccc(OCCN3CCCC3)cc1)cc(O)cc2
InChI:   InChI=1/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.614 g/mol  logS: -8.73634  SlogP: 7.96397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660228  Sterimol/B1: 2.90749  Sterimol/B2: 4.82972  Sterimol/B3: 6.8217
  Sterimol/B4: 10.2041  Sterimol/L: 18.5498 
 
 Surface and Volume Properties
  Accessible surface: 864.824  Positive charged surface: 577.698  Negative charged surface: 283.225  Volume: 543.5
  Hydrophobic surface: 803.205  Hydrophilic surface: 61.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03077540
PUBCHEM-ZINC03834110