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ENAMINE-ZINC06023878

 MMsINC code: MMs01649866
Type: Neutral
Formula: C21H19N3O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1cccnc1
InChI:   InChI=1/C21H19N3O3S/c1-15-12-16-6-2-3-10-20(16)24(15)28(26,27)19-9-4-7-17(13-19)21(25)23-18-8-5-11-22-14-18/h2-11,13-15H,12H2,1H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -4.34523  SlogP: 3.47377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701659  Sterimol/B1: 2.48583  Sterimol/B2: 3.23563  Sterimol/B3: 5.30288
  Sterimol/B4: 8.39839  Sterimol/L: 18.417 
 
 Surface and Volume Properties
  Accessible surface: 629.91  Positive charged surface: 371.667  Negative charged surface: 258.242  Volume: 355.5
  Hydrophobic surface: 513.454  Hydrophilic surface: 116.456
 
 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.