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CHEMDIV-ZINC03911253

 MMsINC code: MMs00920836
Type: Neutral
Formula: C19H21N3O2S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc2nc([nH]c2cc1)-c1ccccc1
InChI:   InChI=1/C19H21N3O2S/c1-14-6-5-11-22(13-14)25(23,24)16-9-10-17-18(12-16)21-19(20-17)15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.35972  SlogP: 3.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483419  Sterimol/B1: 2.47509  Sterimol/B2: 3.76227  Sterimol/B3: 5.70739
  Sterimol/B4: 5.77442  Sterimol/L: 18.8806 
 
 Surface and Volume Properties
  Accessible surface: 601.485  Positive charged surface: 365.818  Negative charged surface: 235.667  Volume: 333.125
  Hydrophobic surface: 493.227  Hydrophilic surface: 108.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.