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ENAMINE-ZINC02627835

 MMsINC code: MMs01260109
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   s1c2cc(NC(=O)C3=NN(CC)C(=O)c4c3cccc4)ccc2nc1SC
InChI:   InChI=1/C19H16N4O2S2/c1-3-23-18(25)13-7-5-4-6-12(13)16(22-23)17(24)20-11-8-9-14-15(10-11)27-19(21-14)26-2/h4-10H,3H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -6.71735  SlogP: 3.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256135  Sterimol/B1: 2.41302  Sterimol/B2: 2.51822  Sterimol/B3: 4.25656
  Sterimol/B4: 9.35707  Sterimol/L: 18.864 
 
 Surface and Volume Properties
  Accessible surface: 640.944  Positive charged surface: 346.876  Negative charged surface: 294.068  Volume: 349.375
  Hydrophobic surface: 479.907  Hydrophilic surface: 161.037
 
 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.