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ENAMINE-ZINC03427301

 MMsINC code: MMs01435346
Type: Neutral
Formula: C26H27N3O4S
SMILES:   S(=O)(=O)(N(CC=1N=C2N(C=C(C=C2)C)C(=O)C=1)c1ccc(OC)cc1)c1c(c
c(cc1C)C)C
InChI:   InChI=1/C26H27N3O4S/c1-17-6-11-24-27-21(14-25(30)28(24)15-17)16-29(22-7-9-23(33-5)10-8-22)34(31,32)26-19(3)12-18(2)13-20(26)4/h6-15H,16H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.585 g/mol  logS: -6.18059  SlogP: 4.41396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098805  Sterimol/B1: 3.87847  Sterimol/B2: 5.24453  Sterimol/B3: 5.3788
  Sterimol/B4: 8.19373  Sterimol/L: 19.083 
 
 Surface and Volume Properties
  Accessible surface: 723.586  Positive charged surface: 435.546  Negative charged surface: 288.039  Volume: 441.5
  Hydrophobic surface: 623.251  Hydrophilic surface: 100.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.