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IFLAB-ZINC02917577

 MMsINC code: MMs02003663
Type: Neutral
Formula: C19H16N4OS3
SMILES:   s1c2cc(ccc2nc1NC(=O)CSc1snc(n1)-c1cc(ccc1)C)C
InChI:   InChI=1/C19H16N4OS3/c1-11-4-3-5-13(8-11)17-22-19(27-23-17)25-10-16(24)21-18-20-14-7-6-12(2)9-15(14)26-18/h3-9H,10H2,1-2H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -9.26127  SlogP: 5.16244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0023765  Sterimol/B1: 2.51223  Sterimol/B2: 2.51483  Sterimol/B3: 3.49852
  Sterimol/B4: 5.65752  Sterimol/L: 23.915 
 
 Surface and Volume Properties
  Accessible surface: 683.838  Positive charged surface: 382.422  Negative charged surface: 301.416  Volume: 366
  Hydrophobic surface: 529.736  Hydrophilic surface: 154.102
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.