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OTAVA-ZINC01942642

 MMsINC code: MMs02571895
Type: Neutral
Formula: C19H15NO2S
SMILES:   S1C=C(C2C1N=C(OC2=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C19H15NO2S/c1-12-7-9-14(10-8-12)17-20-18-16(19(21)22-17)15(11-23-18)13-5-3-2-4-6-13/h2-11,16,18H,1H3/t16-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.4 g/mol  logS: -6.01965  SlogP: 4.02862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437369  Sterimol/B1: 2.84206  Sterimol/B2: 3.44421  Sterimol/B3: 3.58782
  Sterimol/B4: 6.32671  Sterimol/L: 17.0118 
 
 Surface and Volume Properties
  Accessible surface: 555.074  Positive charged surface: 291.232  Negative charged surface: 263.842  Volume: 303
  Hydrophobic surface: 453.606  Hydrophilic surface: 101.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.