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NCID-ZINC01574973

 MMsINC code: MMs02233947
Type: Neutral
Formula: C14H15NS
SMILES:   S(Cc1ccc(N)cc1)c1ccc(cc1)C
InChI:   InChI=1/C14H15NS/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12/h2-9H,10,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -4.36898  SlogP: 4.13592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527866  Sterimol/B1: 3.1419  Sterimol/B2: 3.62349  Sterimol/B3: 3.62411
  Sterimol/B4: 4.57544  Sterimol/L: 16.3007 
 
 Surface and Volume Properties
  Accessible surface: 473.76  Positive charged surface: 276.295  Negative charged surface: 197.464  Volume: 236.625
  Hydrophobic surface: 377.385  Hydrophilic surface: 96.375
 
 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.