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ENAMINE-ZINC02639834

 MMsINC code: MMs01268369
Type: Tautomer
Formula: C24H24N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1cc(ccc1)C#N)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H24N4O3S/c1-18(24(29)26-22-8-4-5-19(15-22)17-25)27-11-13-28(14-12-27)32(30,31)23-10-9-20-6-2-3-7-21(20)16-23/h2-10,15-16,18H,11-14H2,1H3,(H,26,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -5.89762  SlogP: 3.04498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611855  Sterimol/B1: 2.33234  Sterimol/B2: 3.87355  Sterimol/B3: 4.92998
  Sterimol/B4: 9.12545  Sterimol/L: 20.3192 
 
 Surface and Volume Properties
  Accessible surface: 712.733  Positive charged surface: 401.779  Negative charged surface: 301.637  Volume: 416.25
  Hydrophobic surface: 527.849  Hydrophilic surface: 184.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01268368
ENAMINE-ZINC02639834