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PUBCHEM-ZINC00739437

 MMsINC code: MMs02734891
Type: Neutral
Formula: C27H26N4O3S
SMILES:   S(=O)(=O)(Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2C)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C27H26N4O3S/c1-20-6-2-3-9-24(20)27(32)31-18-16-30(17-19-31)23-13-11-22(12-14-23)29-35(33,34)25-10-4-7-21-8-5-15-28-26(21)25/h2-15,29H,16-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.596 g/mol  logS: -6.01991  SlogP: 4.30642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126454  Sterimol/B1: 2.45001  Sterimol/B2: 4.54962  Sterimol/B3: 6.39071
  Sterimol/B4: 6.68609  Sterimol/L: 17.0713 
 
 Surface and Volume Properties
  Accessible surface: 750.251  Positive charged surface: 460.917  Negative charged surface: 284.669  Volume: 449.75
  Hydrophobic surface: 634.084  Hydrophilic surface: 116.167
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.