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OAKWOOD-ZINC02528975

 MMsINC code: MMs02544769
Type: Neutral
Formula: C13H13NS
SMILES:   S(C)c1ccc(cc1)-c1ccc(N)cc1
InChI:   InChI=1/C13H13NS/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -4.55354  SlogP: 3.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00442305  Sterimol/B1: 2.37405  Sterimol/B2: 2.37634  Sterimol/B3: 3.15163
  Sterimol/B4: 5.01782  Sterimol/L: 15.2549 
 
 Surface and Volume Properties
  Accessible surface: 430.851  Positive charged surface: 217.339  Negative charged surface: 202.704  Volume: 219.125
  Hydrophobic surface: 326.832  Hydrophilic surface: 104.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.