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CHEMDIV-ZINC05108330

 MMsINC code: MMs00989634
Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C18H16N4O2S/c23-17(19-8-6-13-4-2-1-3-5-13)11-22-18(24)15-10-16-14(7-9-25-16)21(15)12-20-22/h1-5,7,9-10,12H,6,8,11H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -4.02546  SlogP: 2.30887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064805  Sterimol/B1: 2.18738  Sterimol/B2: 3.8627  Sterimol/B3: 4.36839
  Sterimol/B4: 5.89103  Sterimol/L: 19.5829 
 
 Surface and Volume Properties
  Accessible surface: 616.135  Positive charged surface: 333.233  Negative charged surface: 282.902  Volume: 320.75
  Hydrophobic surface: 486.115  Hydrophilic surface: 130.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.