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CHEMBRIDGE-ZINC02272571

 MMsINC code: MMs00705759
Type: Neutral
Formula: C28H23N3O2S
SMILES:   S(\C(=C(/NC(=O)c1ccccc1)\C(=O)NCc1ccccc1)\c1ccccc1)c1ncccc1
InChI:   InChI=1/C28H23N3O2S/c32-27(23-16-8-3-9-17-23)31-25(28(33)30-20-21-12-4-1-5-13-21)26(22-14-6-2-7-15-22)34-24-18-10-11-19-29-24/h1-19H,20H2,(H,30,33)(H,31,32)/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.577 g/mol  logS: -7.74516  SlogP: 5.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172736  Sterimol/B1: 4.53237  Sterimol/B2: 4.70084  Sterimol/B3: 4.77458
  Sterimol/B4: 8.95516  Sterimol/L: 16.2303 
 
 Surface and Volume Properties
  Accessible surface: 753.842  Positive charged surface: 434.878  Negative charged surface: 318.964  Volume: 448.625
  Hydrophobic surface: 678.734  Hydrophilic surface: 75.108
 
 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.