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ENAMINE-ZINC03443321

 MMsINC code: MMs01445614
Type: Neutral
Formula: C26H34N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC(=O)c1cc(n(CC=C)c1C)C)=O)c1c(cc(cc1
C)C)C
InChI:   InChI=1/C26H34N2O5S/c1-7-10-28-20(5)15-23(21(28)6)24(29)16-33-26(30)22-8-11-27(12-9-22)34(31,32)25-18(3)13-17(2)14-19(25)4/h7,13-15,22H,1,8-12,16H2,2-6H3

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Potential Energy
Epot(MMFF94)=106.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.633 g/mol  logS: -4.36982  SlogP: 4.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260188  Sterimol/B1: 2.51646  Sterimol/B2: 3.26765  Sterimol/B3: 5.80004
  Sterimol/B4: 6.34759  Sterimol/L: 23.5122 
 
 Surface and Volume Properties
  Accessible surface: 803.14  Positive charged surface: 499.183  Negative charged surface: 303.957  Volume: 472.125
  Hydrophobic surface: 634.736  Hydrophilic surface: 168.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.