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CHEMDIV-ZINC06915969

 MMsINC code: MMs01061279
Type: Neutral
Formula: C16H14N2O3S
SMILES:   s1c2CCc3c(onc3C(=O)N(Cc3occc3)C)-c2cc1
InChI:   InChI=1/C16H14N2O3S/c1-18(9-10-3-2-7-20-10)16(19)14-12-4-5-13-11(6-8-22-13)15(12)21-17-14/h2-3,6-8H,4-5,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -4.16451  SlogP: 3.63324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667202  Sterimol/B1: 2.25928  Sterimol/B2: 3.65261  Sterimol/B3: 3.74031
  Sterimol/B4: 6.73237  Sterimol/L: 16.2059 
 
 Surface and Volume Properties
  Accessible surface: 526.547  Positive charged surface: 306.449  Negative charged surface: 220.099  Volume: 282.375
  Hydrophobic surface: 473.279  Hydrophilic surface: 53.268
 
 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.