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ENAMINE-ZINC05119720

 MMsINC code: MMs01589126
Type: Neutral
Formula: C17H14N4O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)N\N=C\c1ccncc1
InChI:   InChI=1/C17H14N4O3S2/c22-17(20-19-12-13-7-9-18-10-8-13)14-3-5-15(6-4-14)21-26(23,24)16-2-1-11-25-16/h1-12,21H,(H,20,22)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.456 g/mol  logS: -3.90686  SlogP: 2.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506683  Sterimol/B1: 2.097  Sterimol/B2: 2.70568  Sterimol/B3: 5.10098
  Sterimol/B4: 6.65916  Sterimol/L: 19.2118 
 
 Surface and Volume Properties
  Accessible surface: 618.974  Positive charged surface: 336.798  Negative charged surface: 282.176  Volume: 331.25
  Hydrophobic surface: 441.472  Hydrophilic surface: 177.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.