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IFLAB-ZINC02723826

 MMsINC code: MMs02002797
Type: Neutral
Formula: C18H14N4O2S2
SMILES:   s1c2c(nc1C(=O)\N=C\1/Sc3cc(NC(=O)C)ccc3N/1C)cccc2
InChI:   InChI=1/C18H14N4O2S2/c1-10(23)19-11-7-8-13-15(9-11)26-18(22(13)2)21-16(24)17-20-12-5-3-4-6-14(12)25-17/h3-9H,1-2H3,(H,19,23)/b21-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -5.08783  SlogP: 3.993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612639  Sterimol/B1: 3.44821  Sterimol/B2: 3.81423  Sterimol/B3: 4.34544
  Sterimol/B4: 6.3559  Sterimol/L: 18.8605 
 
 Surface and Volume Properties
  Accessible surface: 599.045  Positive charged surface: 302.176  Negative charged surface: 296.87  Volume: 331.875
  Hydrophobic surface: 422.405  Hydrophilic surface: 176.64
 
 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.