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PHARMEK-ZINC01838945

 MMsINC code: MMs02622852
Type: Neutral
Formula: C27H21ClN6O3S2
SMILES:   Clc1cc2c(nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(ccn4)C)cc3)nc2-c2cc
ccc2)cc1
InChI:   InChI=1/C27H21ClN6O3S2/c1-17-13-14-29-26(30-17)34-39(36,37)21-10-8-20(9-11-21)31-24(35)16-38-27-32-23-12-7-19(28)15-22(23)25(33-27)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,31,35)(H,29,30,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.089 g/mol  logS: -10.3633  SlogP: 5.58022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295184  Sterimol/B1: 2.4275  Sterimol/B2: 4.068  Sterimol/B3: 5.98446
  Sterimol/B4: 8.17579  Sterimol/L: 24.1108 
 
 Surface and Volume Properties
  Accessible surface: 865.063  Positive charged surface: 440.708  Negative charged surface: 417.305  Volume: 492.875
  Hydrophobic surface: 642.435  Hydrophilic surface: 222.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.