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PUBCHEM-ZINC01009006

 MMsINC code: MMs02755901
Type: Neutral
Formula: C11H12N2S
SMILES:   s1c(cnc1NC)Cc1ccccc1
InChI:   InChI=1/C11H12N2S/c1-12-11-13-8-10(14-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -2.60856  SlogP: 2.77557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126046  Sterimol/B1: 2.61296  Sterimol/B2: 3.77281  Sterimol/B3: 4.03499
  Sterimol/B4: 4.87861  Sterimol/L: 13.3319 
 
 Surface and Volume Properties
  Accessible surface: 423.911  Positive charged surface: 288.284  Negative charged surface: 135.627  Volume: 203.625
  Hydrophobic surface: 380.373  Hydrophilic surface: 43.538
 
 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.