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PUBCHEM-ZINC00563303

 MMsINC code: MMs02704308
Type: Neutral
Formula: C11H12N2S
SMILES:   s1ccnc1Nc1cccc(C)c1C
InChI:   InChI=1/C11H12N2S/c1-8-4-3-5-10(9(8)2)13-11-12-6-7-14-11/h3-7H,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.11096  SlogP: 3.50354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388689  Sterimol/B1: 2.48415  Sterimol/B2: 2.97672  Sterimol/B3: 3.75313
  Sterimol/B4: 4.99219  Sterimol/L: 12.7644 
 
 Surface and Volume Properties
  Accessible surface: 400.606  Positive charged surface: 237.33  Negative charged surface: 163.276  Volume: 199.75
  Hydrophobic surface: 360.584  Hydrophilic surface: 40.022
 
 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.