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ENAMINE-ZINC03227897

 MMsINC code: MMs01317325
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2cc3[nH]ncc3cc2)c(cc1)C
InChI:   InChI=1/C20H22N4O3S/c1-14-5-8-17(28(26,27)24-9-3-2-4-10-24)12-18(14)20(25)22-16-7-6-15-13-21-23-19(15)11-16/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)=83.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.77922  SlogP: 3.29822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040126  Sterimol/B1: 2.21997  Sterimol/B2: 2.35904  Sterimol/B3: 5.18586
  Sterimol/B4: 9.39935  Sterimol/L: 18.163 
 
 Surface and Volume Properties
  Accessible surface: 638.855  Positive charged surface: 405.875  Negative charged surface: 227.622  Volume: 361.625
  Hydrophobic surface: 501.075  Hydrophilic surface: 137.78
 
 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.