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ENAMINE-ZINC03479386

 MMsINC code: MMs01465264
Type: Neutral
Formula: C23H21N3O4S2
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1
InChI:   InChI=1/C23H21N3O4S2/c1-3-26(17-7-5-4-6-8-17)32(28,29)19-12-9-16(10-13-19)22(27)25-23-24-20-14-11-18(30-2)15-21(20)31-23/h4-15H,3H2,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.57 g/mol  logS: -6.75673  SlogP: 4.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329745  Sterimol/B1: 2.17824  Sterimol/B2: 2.55225  Sterimol/B3: 6.02843
  Sterimol/B4: 7.25202  Sterimol/L: 23.0031 
 
 Surface and Volume Properties
  Accessible surface: 718.824  Positive charged surface: 398.507  Negative charged surface: 320.317  Volume: 413.75
  Hydrophobic surface: 562.886  Hydrophilic surface: 155.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.