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ENAMINE-ZINC03298230

 MMsINC code: MMs01357094
Type: Neutral
Formula: C20H16N4O2S2
SMILES:   s1c2cc(NC(=O)C3=NN(Cc4ccccc4)C(=O)C=C3)ccc2nc1SC
InChI:   InChI=1/C20H16N4O2S2/c1-27-20-22-15-8-7-14(11-17(15)28-20)21-19(26)16-9-10-18(25)24(23-16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=104.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -6.9224  SlogP: 4.1777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483508  Sterimol/B1: 3.82921  Sterimol/B2: 4.10697  Sterimol/B3: 4.41893
  Sterimol/B4: 6.47762  Sterimol/L: 20.3609 
 
 Surface and Volume Properties
  Accessible surface: 668.902  Positive charged surface: 342.145  Negative charged surface: 326.757  Volume: 364.25
  Hydrophobic surface: 510.161  Hydrophilic surface: 158.741
 
 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.