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ENAMINE-ZINC03299811

 MMsINC code: MMs01357909
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)N2c3c(CC2C)cccc3)ccc1
InChI:   InChI=1/C19H17N3O3S2/c1-13-11-14-5-2-3-8-17(14)22(13)27(24,25)16-7-4-6-15(12-16)18(23)21-19-20-9-10-26-19/h2-10,12-13H,11H2,1H3,(H,20,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -5.07474  SlogP: 3.53527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828575  Sterimol/B1: 2.4635  Sterimol/B2: 3.35957  Sterimol/B3: 5.19902
  Sterimol/B4: 8.38288  Sterimol/L: 17.9906 
 
 Surface and Volume Properties
  Accessible surface: 612.447  Positive charged surface: 327.613  Negative charged surface: 284.834  Volume: 346.875
  Hydrophobic surface: 478.661  Hydrophilic surface: 133.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.