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CHEMDIV-ZINC03021723

 MMsINC code: MMs00902962
Type: Neutral
Formula: C20H20ClN5O2S2
SMILES:   Clc1ccccc1CSc1nc2[nH]c3c(cc(S(=O)(=O)N(CC)CC)cc3)c2nn1
InChI:   InChI=1/C20H20ClN5O2S2/c1-3-26(4-2)30(27,28)14-9-10-17-15(11-14)18-19(22-17)23-20(25-24-18)29-12-13-7-5-6-8-16(13)21/h5-11H,3-4,12H2,1-2H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.998 g/mol  logS: -7.84375  SlogP: 4.7487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339674  Sterimol/B1: 2.49131  Sterimol/B2: 3.33323  Sterimol/B3: 5.11047
  Sterimol/B4: 7.6075  Sterimol/L: 22.0107 
 
 Surface and Volume Properties
  Accessible surface: 699.824  Positive charged surface: 358.366  Negative charged surface: 336.928  Volume: 398.625
  Hydrophobic surface: 482.989  Hydrophilic surface: 216.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.