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PUBCHEM-ZINC01005703

 MMsINC code: MMs02755057
Type: Neutral
Formula: C22H16Cl2N4O3S
SMILES:   Clc1c2c(sc1C(=O)N\N=C(\C)/c1ccc(NC(=O)c3noc(c3)C)cc1)cc(Cl)c
c2
InChI:   InChI=1/C22H16Cl2N4O3S/c1-11-9-17(28-31-11)21(29)25-15-6-3-13(4-7-15)12(2)26-27-22(30)20-19(24)16-8-5-14(23)10-18(16)32-20/h3-10H,1-2H3,(H,25,29)(H,27,30)/b26-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.367 g/mol  logS: -8.04889  SlogP: 5.91082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461412  Sterimol/B1: 2.44177  Sterimol/B2: 2.99184  Sterimol/B3: 4.11427
  Sterimol/B4: 5.13157  Sterimol/L: 26.3321 
 
 Surface and Volume Properties
  Accessible surface: 745.627  Positive charged surface: 313.471  Negative charged surface: 427.307  Volume: 409.75
  Hydrophobic surface: 617.762  Hydrophilic surface: 127.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.