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ENAMINE-ZINC03592024

 MMsINC code: MMs01518987
Type: Neutral
Formula: C26H35N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2c(cccc2C)C(C)C)c(N2CCOCC2)cc
1
InChI:   InChI=1/C26H35N3O4S/c1-19(2)22-9-7-8-20(3)25(22)27-26(30)23-18-21(34(31,32)29-12-5-4-6-13-29)10-11-24(23)28-14-16-33-17-15-28/h7-11,18-19H,4-6,12-17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.649 g/mol  logS: -5.59285  SlogP: 4.38192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191312  Sterimol/B1: 2.47506  Sterimol/B2: 4.84222  Sterimol/B3: 7.80178
  Sterimol/B4: 8.24287  Sterimol/L: 16.3125 
 
 Surface and Volume Properties
  Accessible surface: 768.804  Positive charged surface: 538.186  Negative charged surface: 230.618  Volume: 468.75
  Hydrophobic surface: 642.865  Hydrophilic surface: 125.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.