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NANOSIN-ZINC00430216

 MMsINC code: MMs02192504
Type: Neutral
Formula: C17H12FNO2S
SMILES:   S(C)c1ccc(cc1)\C=C\1/N=C(OC/1=O)c1ccccc1F
InChI:   InChI=1/C17H12FNO2S/c1-22-12-8-6-11(7-9-12)10-15-17(20)21-16(19-15)13-4-2-3-5-14(13)18/h2-10H,1H3/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.352 g/mol  logS: -6.37339  SlogP: 3.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00338792  Sterimol/B1: 2.35963  Sterimol/B2: 2.38772  Sterimol/B3: 3.33877
  Sterimol/B4: 7.56752  Sterimol/L: 16.8206 
 
 Surface and Volume Properties
  Accessible surface: 531.619  Positive charged surface: 262.115  Negative charged surface: 269.503  Volume: 280.875
  Hydrophobic surface: 408.601  Hydrophilic surface: 123.018
 
 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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Ions/Tautomers related molecules: no related molecules available.