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PUBCHEM-ZINC06134286

 MMsINC code: MMs03554505
Type: Neutral
Formula: C27H24N4O2S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)CSc1ncc(n1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C27H24N4O2S2/c1-3-33-21-13-14-22-24(15-21)35-26(29-22)30-25(32)17-34-27-28-16-23(19-7-5-4-6-8-19)31(27)20-11-9-18(2)10-12-20/h4-16H,3,17H2,1-2H3,(H,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.647 g/mol  logS: -9.86008  SlogP: 6.58692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101674  Sterimol/B1: 3.38903  Sterimol/B2: 3.47482  Sterimol/B3: 5.99305
  Sterimol/B4: 6.24089  Sterimol/L: 25.2862 
 
 Surface and Volume Properties
  Accessible surface: 817.189  Positive charged surface: 494.823  Negative charged surface: 322.367  Volume: 466
  Hydrophobic surface: 670.274  Hydrophilic surface: 146.915
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.