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PUBCHEM-ZINC06457491

 MMsINC code: MMs03743740
Type: Neutral
Formula: C29H28N4O2S
SMILES:   s1c2c(CCCC2)c(C(=O)NC2CCCC2)c1NC(=O)c1cc(nc2c1cccc2)-c1cccnc
1
InChI:   InChI=1/C29H28N4O2S/c34-27(22-16-24(18-8-7-15-30-17-18)32-23-13-5-3-11-20(22)23)33-29-26(21-12-4-6-14-25(21)36-29)28(35)31-19-9-1-2-10-19/h3,5,7-8,11,13,15-17,19H,1-2,4,6,9-10,12,14H2,(H,31,35)(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.635 g/mol  logS: -7.23632  SlogP: 6.16174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566423  Sterimol/B1: 2.52589  Sterimol/B2: 3.34024  Sterimol/B3: 4.63916
  Sterimol/B4: 11.4714  Sterimol/L: 16.9269 
 
 Surface and Volume Properties
  Accessible surface: 779.454  Positive charged surface: 499.451  Negative charged surface: 268.931  Volume: 473
  Hydrophobic surface: 692.201  Hydrophilic surface: 87.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.