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IBS-ZINC02393225

 MMsINC code: MMs01849349
Type: Neutral
Formula: C27H26N4O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCCc2ccccc2)c1N)cccc3)c1cc(C)c(cc1)C
InChI:   InChI=1/C27H26N4O2S/c1-18-14-15-21(17-19(18)2)34(32,33)25-24-27(30-23-13-7-6-12-22(23)29-24)31(26(25)28)16-8-11-20-9-4-3-5-10-20/h3-7,9-10,12-15,17H,8,11,16,28H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.597 g/mol  logS: -7.52208  SlogP: 5.51551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588396  Sterimol/B1: 2.38812  Sterimol/B2: 3.08861  Sterimol/B3: 6.03857
  Sterimol/B4: 10.4958  Sterimol/L: 19.6431 
 
 Surface and Volume Properties
  Accessible surface: 774.467  Positive charged surface: 440.003  Negative charged surface: 334.463  Volume: 446.125
  Hydrophobic surface: 657.571  Hydrophilic surface: 116.896
 
 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: 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.