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CHEMBRIDGE-ZINC00037899

 MMsINC code: MMs00584108
Type: Neutral
Formula: C15H14N4S
SMILES:   S(C)c1nnc(n1-c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C15H14N4S/c1-20-15-18-17-14(16-12-8-4-2-5-9-12)19(15)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -5.54645  SlogP: 3.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725362  Sterimol/B1: 1.969  Sterimol/B2: 2.89431  Sterimol/B3: 4.06315
  Sterimol/B4: 9.40834  Sterimol/L: 13.6064 
 
 Surface and Volume Properties
  Accessible surface: 515.725  Positive charged surface: 278.148  Negative charged surface: 237.577  Volume: 270.125
  Hydrophobic surface: 435.114  Hydrophilic surface: 80.611
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.