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PUBCHEM-ZINC00562885

 MMsINC code: MMs02704121
Type: Neutral
Formula: C12H12N2S
SMILES:   s1c2CCCc2nc1Nc1ccccc1
InChI:   InChI=1/C12H12N2S/c1-2-5-9(6-3-1)13-12-14-10-7-4-8-11(10)15-12/h1-3,5-6H,4,7-8H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.308 g/mol  logS: -3.20308  SlogP: 3.37534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339206  Sterimol/B1: 2.77204  Sterimol/B2: 3.07913  Sterimol/B3: 3.1048
  Sterimol/B4: 4.6166  Sterimol/L: 13.8913 
 
 Surface and Volume Properties
  Accessible surface: 427.169  Positive charged surface: 280.82  Negative charged surface: 146.349  Volume: 208.125
  Hydrophobic surface: 376.779  Hydrophilic surface: 50.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.