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CHEMBLOCK-ZINC01571015

 MMsINC code: MMs00528422
Type: Neutral
Formula: C14H15NS
SMILES:   S(Cc1ccccc1)CCc1ccncc1
InChI:   InChI=1/C14H15NS/c1-2-4-14(5-3-1)12-16-11-8-13-6-9-15-10-7-13/h1-7,9-10H,8,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.92155  SlogP: 3.82387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311814  Sterimol/B1: 2.82411  Sterimol/B2: 3.26736  Sterimol/B3: 3.62242
  Sterimol/B4: 3.62312  Sterimol/L: 16.1628 
 
 Surface and Volume Properties
  Accessible surface: 485.473  Positive charged surface: 316.086  Negative charged surface: 169.387  Volume: 239.375
  Hydrophobic surface: 435.671  Hydrophilic surface: 49.802
 
 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.