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ENAMINE-ZINC02654299

 MMsINC code: MMs01277660
Type: Neutral
Formula: C23H21N3O4S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChI:   InChI=1/C23H21N3O4S2/c1-3-30-18-11-14-20-21(15-18)31-23(24-20)25-22(27)16-9-12-19(13-10-16)32(28,29)26(2)17-7-5-4-6-8-17/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)=94.441 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: 0.025617  Sterimol/B1: 3.40235  Sterimol/B2: 4.40041  Sterimol/B3: 4.77507
  Sterimol/B4: 5.24818  Sterimol/L: 23.5644 
 
 Surface and Volume Properties
  Accessible surface: 750.809  Positive charged surface: 425.999  Negative charged surface: 324.81  Volume: 414.625
  Hydrophobic surface: 600.583  Hydrophilic surface: 150.226
 
 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.