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PUBCHEM-ZINC03875331

MMsINC code: MMs03082964

Type: Neutral
Formula: C32H35N3O3S
SMILES:   s1c2c(cccc2)c(C(=O)c2ccc(OCCN3CCCC3)nc2)c1-c1ccc(OCCN2CCCC2)
cc1
InChI:   InChI=1/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.716 g/mol  logS: -7.40772  SlogP: 6.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058149  Sterimol/B1: 3.15957  Sterimol/B2: 4.18678  Sterimol/B3: 4.53271
  Sterimol/B4: 12.4986  Sterimol/L: 22.548 
 
 Surface and Volume Properties
  Accessible surface: 914.169  Positive charged surface: 645.786  Negative charged surface: 264.954  Volume: 532
  Hydrophobic surface: 870.707  Hydrophilic surface: 43.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03082965
PUBCHEM-ZINC03875331