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ENAMINE-ZINC03515741

 MMsINC code: MMs01485944
Type: Neutral
Formula: C23H20N4O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C23H20N4O3S/c1-15-11-16-5-2-3-8-22(16)27(15)31(29,30)20-7-4-6-17(12-20)23(28)25-19-10-9-18-14-24-26-21(18)13-19/h2-10,12-15H,11H2,1H3,(H,24,26)(H,25,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -5.88609  SlogP: 3.95507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517298  Sterimol/B1: 2.49215  Sterimol/B2: 3.2172  Sterimol/B3: 5.37459
  Sterimol/B4: 8.39167  Sterimol/L: 19.972 
 
 Surface and Volume Properties
  Accessible surface: 677.396  Positive charged surface: 378.016  Negative charged surface: 292.891  Volume: 387.875
  Hydrophobic surface: 515.08  Hydrophilic surface: 162.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.