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CHEMDIV-ZINC06810497

 MMsINC code: MMs01038182
Type: Neutral
Formula: C15H13ClN4OS2
SMILES:   Clc1cnc(SCC)nc1C(=O)Nc1sc2cc(ccc2n1)C
InChI:   InChI=1/C15H13ClN4OS2/c1-3-22-14-17-7-9(16)12(19-14)13(21)20-15-18-10-5-4-8(2)6-11(10)23-15/h4-7H,3H2,1-2H3,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.881 g/mol  logS: -6.85606  SlogP: 4.41242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0046529  Sterimol/B1: 2.22595  Sterimol/B2: 2.37577  Sterimol/B3: 2.512
  Sterimol/B4: 7.64706  Sterimol/L: 19.992 
 
 Surface and Volume Properties
  Accessible surface: 606.872  Positive charged surface: 336.151  Negative charged surface: 270.721  Volume: 311.875
  Hydrophobic surface: 451.483  Hydrophilic surface: 155.389
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.