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ENAMINE-ZINC03257598

 MMsINC code: MMs01334545
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C20H22N4O3S/c1-14-5-6-15(11-19(14)28(26,27)24-9-3-2-4-10-24)20(25)22-17-8-7-16-13-21-23-18(16)12-17/h5-8,11-13H,2-4,9-10H2,1H3,(H,21,23)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.46577  SlogP: 3.29822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264725  Sterimol/B1: 2.56288  Sterimol/B2: 3.37165  Sterimol/B3: 4.10088
  Sterimol/B4: 7.33397  Sterimol/L: 19.7235 
 
 Surface and Volume Properties
  Accessible surface: 632.859  Positive charged surface: 388.613  Negative charged surface: 238.097  Volume: 360.25
  Hydrophobic surface: 483.884  Hydrophilic surface: 148.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.