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PUBCHEM-ZINC00339109

MMsINC code: MMs02658713

Type: Neutral
Formula: C11H9NS
SMILES:   s1cc(c2cc(ccc12)CC#N)C
InChI:   InChI=1/C11H9NS/c1-8-7-13-11-3-2-9(4-5-12)6-10(8)11/h2-3,6-7H,4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.266 g/mol  logS: -3.45818  SlogP: 3.27577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641964  Sterimol/B1: 2.05038  Sterimol/B2: 2.43646  Sterimol/B3: 3.9061
  Sterimol/B4: 6.31075  Sterimol/L: 11.2335 
 
 Surface and Volume Properties
  Accessible surface: 384.818  Positive charged surface: 192.436  Negative charged surface: 187.644  Volume: 184.875
  Hydrophobic surface: 307.159  Hydrophilic surface: 77.659
 
 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.