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ENAMINE-ZINC03415787

 MMsINC code: MMs01428671
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1cccc1Cn1c(C)c(cc1C)C(=O)Cn1c2c(nc1C(O)C)cccc2
InChI:   InChI=1/C22H23N3O2S/c1-14-11-18(15(2)24(14)12-17-7-6-10-28-17)21(27)13-25-20-9-5-4-8-19(20)23-22(25)16(3)26/h4-11,16,26H,12-13H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.26647  SlogP: 5.12894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129165  Sterimol/B1: 2.23603  Sterimol/B2: 3.66539  Sterimol/B3: 6.52979
  Sterimol/B4: 7.67416  Sterimol/L: 16.4589 
 
 Surface and Volume Properties
  Accessible surface: 654.092  Positive charged surface: 366.099  Negative charged surface: 287.993  Volume: 381.875
  Hydrophobic surface: 540.616  Hydrophilic surface: 113.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.