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PUBCHEM-ZINC01643588

 MMsINC code: MMs02817479
Type: Neutral
Formula: C11H12N2S
SMILES:   S1Cc2n(c3c(n2)cccc3)C1(C)C
InChI:   InChI=1/C11H12N2S/c1-11(2)13-9-6-4-3-5-8(9)12-10(13)7-14-11/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.35507  SlogP: 3.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133735  Sterimol/B1: 2.13844  Sterimol/B2: 2.89549  Sterimol/B3: 4.84348
  Sterimol/B4: 5.42793  Sterimol/L: 11.3448 
 
 Surface and Volume Properties
  Accessible surface: 389.795  Positive charged surface: 223.311  Negative charged surface: 166.484  Volume: 199.25
  Hydrophobic surface: 275.717  Hydrophilic surface: 114.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.