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CHEMDIV-ZINC02204854

 MMsINC code: MMs00871717
Type: Neutral
Formula: C18H16N4OS2
SMILES:   s1c2cc(NC(=O)CC)ccc2nc1SCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H16N4OS2/c1-2-17(23)19-11-7-8-14-15(9-11)25-18(22-14)24-10-16-20-12-5-3-4-6-13(12)21-16/h3-9H,2,10H2,1H3,(H,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -6.12377  SlogP: 5.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221544  Sterimol/B1: 2.1715  Sterimol/B2: 3.53427  Sterimol/B3: 3.78642
  Sterimol/B4: 5.76395  Sterimol/L: 22.1621 
 
 Surface and Volume Properties
  Accessible surface: 634.615  Positive charged surface: 361.754  Negative charged surface: 272.861  Volume: 332
  Hydrophobic surface: 462.962  Hydrophilic surface: 171.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.