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PUBCHEM-ZINC06023603

 MMsINC code: MMs03498623
Type: Neutral
Formula: C27H32N4O2S
SMILES:   S(=O)(=O)(Nc1ccccc1CNc1nc2c(n1CCCCCC)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C27H32N4O2S/c1-3-4-5-10-19-31-26-14-9-8-13-25(26)29-27(31)28-20-22-11-6-7-12-24(22)30-34(32,33)23-17-15-21(2)16-18-23/h6-9,11-18,30H,3-5,10,19-20H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.645 g/mol  logS: -8.07509  SlogP: 6.87072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799818  Sterimol/B1: 2.24325  Sterimol/B2: 4.3683  Sterimol/B3: 5.44776
  Sterimol/B4: 12.2384  Sterimol/L: 19.8292 
 
 Surface and Volume Properties
  Accessible surface: 823.891  Positive charged surface: 505.694  Negative charged surface: 318.198  Volume: 469.375
  Hydrophobic surface: 700.209  Hydrophilic surface: 123.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.