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OTAVA-ZINC01935745

 MMsINC code: MMs02569983
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCC(C)C)=O)C)-c1ccccc1
InChI:   InChI=1/C19H20N2O2S2/c1-12(2)9-23-19(22)13(3)25-18-16-15(14-7-5-4-6-8-14)10-24-17(16)20-11-21-18/h4-8,10-13H,9H2,1-3H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -7.77784  SlogP: 5.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533675  Sterimol/B1: 2.53799  Sterimol/B2: 4.37096  Sterimol/B3: 4.79083
  Sterimol/B4: 7.63218  Sterimol/L: 16.8732 
 
 Surface and Volume Properties
  Accessible surface: 609.253  Positive charged surface: 371.283  Negative charged surface: 233.737  Volume: 348.875
  Hydrophobic surface: 459.744  Hydrophilic surface: 149.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.