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ENAMINE-ZINC06649756

 MMsINC code: MMs01690876
Type: Neutral
Formula: C20H14N4S2
SMILES:   s1cccc1-c1nn(-c2ccccc2)c(N2c3c(NC2=S)cccc3)c1
InChI:   InChI=1/C20H14N4S2/c25-20-21-15-9-4-5-10-17(15)23(20)19-13-16(18-11-6-12-26-18)22-24(19)14-7-2-1-3-8-14/h1-13H,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.492 g/mol  logS: -7.2609  SlogP: 5.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129537  Sterimol/B1: 2.70453  Sterimol/B2: 3.66757  Sterimol/B3: 6.31952
  Sterimol/B4: 8.97827  Sterimol/L: 15.0384 
 
 Surface and Volume Properties
  Accessible surface: 602.547  Positive charged surface: 285.289  Negative charged surface: 317.258  Volume: 343.125
  Hydrophobic surface: 494.154  Hydrophilic surface: 108.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.