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CHEMDIV-ZINC00256828

 MMsINC code: MMs00846792
Type: Neutral
Formula: C16H16N4O2S
SMILES:   s1cccc1CNC(=O)CCCN1N=Nc2c(cccc2)C1=O
InChI:   InChI=1/C16H16N4O2S/c21-15(17-11-12-5-4-10-23-12)8-3-9-20-16(22)13-6-1-2-7-14(13)18-19-20/h1-2,4-7,10H,3,8-9,11H2,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -3.58555  SlogP: 3.5656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033511  Sterimol/B1: 2.49407  Sterimol/B2: 3.1983  Sterimol/B3: 3.87153
  Sterimol/B4: 5.29146  Sterimol/L: 20.3288 
 
 Surface and Volume Properties
  Accessible surface: 593.26  Positive charged surface: 320.958  Negative charged surface: 272.301  Volume: 301
  Hydrophobic surface: 507.639  Hydrophilic surface: 85.621
 
 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.