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PUBCHEM-ZINC00931202

 MMsINC code: MMs02743547
Type: Neutral
Formula: C27H21N5O2S
SMILES:   s1cccc1C(N(C(=O)c1nccnc1)c1cc2c(nc1)cccc2)C(=O)NCc1ccccc1
InChI:   InChI=1/C27H21N5O2S/c33-26(31-16-19-7-2-1-3-8-19)25(24-11-6-14-35-24)32(27(34)23-18-28-12-13-29-23)21-15-20-9-4-5-10-22(20)30-17-21/h1-15,17-18,25H,16H2,(H,31,33)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.564 g/mol  logS: -4.9891  SlogP: 5.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163952  Sterimol/B1: 3.65202  Sterimol/B2: 3.94505  Sterimol/B3: 6.72573
  Sterimol/B4: 10.0601  Sterimol/L: 18.2877 
 
 Surface and Volume Properties
  Accessible surface: 735.696  Positive charged surface: 442.135  Negative charged surface: 288.989  Volume: 438.75
  Hydrophobic surface: 639.134  Hydrophilic surface: 96.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.