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ENAMINE-ZINC03230445

 MMsINC code: MMs01318717
Type: Neutral
Formula: C26H31NO3S
SMILES:   S(=O)(=O)(N(c1cc(C(C)C)c(O)c(c1)C(C)C)c1ccc(cc1)C)c1ccc(cc1)
C
InChI:   InChI=1/C26H31NO3S/c1-17(2)24-15-22(16-25(18(3)4)26(24)28)27(21-11-7-19(5)8-12-21)31(29,30)23-13-9-20(6)10-14-23/h7-18,28H,1-6H3

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Potential Energy
Epot(MMFF94)=113.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.604 g/mol  logS: -7.91387  SlogP: 6.78284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.413776  Sterimol/B1: 2.14376  Sterimol/B2: 5.25018  Sterimol/B3: 6.0314
  Sterimol/B4: 12.0683  Sterimol/L: 14.2714 
 
 Surface and Volume Properties
  Accessible surface: 710.187  Positive charged surface: 440.172  Negative charged surface: 270.015  Volume: 437.625
  Hydrophobic surface: 559.067  Hydrophilic surface: 151.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.