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MDPI-ZINC04293692

 MMsINC code: MMs02187489
Type: Neutral
Formula: C14H13NO2S
SMILES:   S(=O)(=O)(\N=C\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H13NO2S/c1-12-7-9-14(10-8-12)18(16,17)15-11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -4.00663  SlogP: 2.80282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595883  Sterimol/B1: 3.29097  Sterimol/B2: 3.617  Sterimol/B3: 3.61844
  Sterimol/B4: 5.6514  Sterimol/L: 15.9181 
 
 Surface and Volume Properties
  Accessible surface: 499.751  Positive charged surface: 256.146  Negative charged surface: 243.606  Volume: 244.875
  Hydrophobic surface: 424.631  Hydrophilic surface: 75.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.