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MAYBRIDGE-ZINC00174354

 MMsINC code: MMs02147402
Type: Neutral
Formula: C13H12N2S
SMILES:   S=C(NNc1ccccc1)c1ccccc1
InChI:   InChI=1/C13H12N2S/c16-13(11-7-3-1-4-8-11)15-14-12-9-5-2-6-10-12/h1-10,14H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.319 g/mol  logS: -4.10555  SlogP: 2.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016262  Sterimol/B1: 2.54855  Sterimol/B2: 2.98965  Sterimol/B3: 3.28488
  Sterimol/B4: 6.04431  Sterimol/L: 14.5504 
 
 Surface and Volume Properties
  Accessible surface: 458.699  Positive charged surface: 216.068  Negative charged surface: 242.632  Volume: 226.625
  Hydrophobic surface: 373.955  Hydrophilic surface: 84.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.