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ENAMINE-ZINC03366246

 MMsINC code: MMs01398756
Type: Neutral
Formula: C20H13N7O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(-n2c3nc4c(nc3c(C#N)c2N)cccc4)cc1
InChI:   InChI=1/C20H13N7O2S2/c21-11-14-17-19(25-16-4-2-1-3-15(16)24-17)27(18(14)22)12-5-7-13(8-6-12)31(28,29)26-20-23-9-10-30-20/h1-10H,22H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.503 g/mol  logS: -5.88655  SlogP: 3.28488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521111  Sterimol/B1: 3.03071  Sterimol/B2: 3.03492  Sterimol/B3: 3.68069
  Sterimol/B4: 9.49371  Sterimol/L: 14.8623 
 
 Surface and Volume Properties
  Accessible surface: 660.748  Positive charged surface: 344.096  Negative charged surface: 316.651  Volume: 371.625
  Hydrophobic surface: 388.961  Hydrophilic surface: 271.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.