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PUBCHEM-ZINC06195110

 MMsINC code: MMs03597967
Type: Neutral
Formula: C20H16ClN5O2S
SMILES:   Clc1ccc(-n2nnnc2CSc2nc3c(cc2C)cc2OCCOc2c3)cc1
InChI:   InChI=1/C20H16ClN5O2S/c1-12-8-13-9-17-18(28-7-6-27-17)10-16(13)22-20(12)29-11-19-23-24-25-26(19)15-4-2-14(21)3-5-15/h2-5,8-10H,6-7,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.9 g/mol  logS: -5.71861  SlogP: 4.50222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130156  Sterimol/B1: 2.24997  Sterimol/B2: 4.80419  Sterimol/B3: 5.86524
  Sterimol/B4: 9.1453  Sterimol/L: 16.4875 
 
 Surface and Volume Properties
  Accessible surface: 664.191  Positive charged surface: 330.565  Negative charged surface: 294.38  Volume: 365.25
  Hydrophobic surface: 560.859  Hydrophilic surface: 103.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.