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ASINEX-ZINC00283882

 MMsINC code: MMs00108183
Type: Neutral
Formula: C11H12N2S
SMILES:   s1cc(nc1Nc1ccc(cc1)C)C
InChI:   InChI=1/C11H12N2S/c1-8-3-5-10(6-4-8)13-11-12-9(2)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)=50.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.26388  SlogP: 3.50354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250455  Sterimol/B1: 2.67522  Sterimol/B2: 2.79024  Sterimol/B3: 2.88945
  Sterimol/B4: 4.84053  Sterimol/L: 14.0353 
 
 Surface and Volume Properties
  Accessible surface: 424.54  Positive charged surface: 245.157  Negative charged surface: 179.382  Volume: 201
  Hydrophobic surface: 377.831  Hydrophilic surface: 46.709
 
 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.