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AURORAFEINCHEMIE-ZINC04293561

 MMsINC code: MMs00469317
Type: Ionized
Formula: C14H13NOS
SMILES:   S(=O)(\N=C\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H13NOS/c1-12-7-9-14(10-8-12)17(16)15-11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -4.15611  SlogP: 3.13672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559413  Sterimol/B1: 3.09583  Sterimol/B2: 3.14802  Sterimol/B3: 3.95281
  Sterimol/B4: 6.22065  Sterimol/L: 15.2042 
 
 Surface and Volume Properties
  Accessible surface: 486.548  Positive charged surface: 284.102  Negative charged surface: 202.446  Volume: 242
  Hydrophobic surface: 418.661  Hydrophilic surface: 67.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00469316
AURORAFEINCHEMIE-ZINC04293561