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KEYORGANICS-ZINC01384295

 MMsINC code: MMs02095239
Type: Neutral
Formula: C20H16N4S2
SMILES:   s1ccc(-n2c(ccc2C)C)c1-c1nn2c(N=CC=C2c2sccc2)c1
InChI:   InChI=1/C20H16N4S2/c1-13-5-6-14(2)23(13)17-8-11-26-20(17)15-12-19-21-9-7-16(24(19)22-15)18-4-3-10-25-18/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.508 g/mol  logS: -5.28341  SlogP: 5.50303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228089  Sterimol/B1: 2.15966  Sterimol/B2: 4.34133  Sterimol/B3: 6.66271
  Sterimol/B4: 7.16519  Sterimol/L: 13.5341 
 
 Surface and Volume Properties
  Accessible surface: 568.559  Positive charged surface: 308.155  Negative charged surface: 260.403  Volume: 349
  Hydrophobic surface: 519.966  Hydrophilic surface: 48.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.