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IBS-ZINC02420388

 MMsINC code: MMs01858253
Type: Neutral
Formula: C27H25N5O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCNC(=O)c2cc(ccc2)C)c1N)cccc3)c1ccc(
cc1)C
InChI:   InChI=1/C27H25N5O3S/c1-17-10-12-20(13-11-17)36(34,35)24-23-26(31-22-9-4-3-8-21(22)30-23)32(25(24)28)15-14-29-27(33)19-7-5-6-18(2)16-19/h3-13,16H,14-15,28H2,1-2H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.595 g/mol  logS: -7.43141  SlogP: 4.31274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578777  Sterimol/B1: 2.70868  Sterimol/B2: 2.74751  Sterimol/B3: 6.35414
  Sterimol/B4: 11.3997  Sterimol/L: 21.5599 
 
 Surface and Volume Properties
  Accessible surface: 808.991  Positive charged surface: 456.156  Negative charged surface: 352.835  Volume: 458.5
  Hydrophobic surface: 646.859  Hydrophilic surface: 162.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.