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ENAMINE-ZINC02631349

 MMsINC code: MMs01262506
Type: Neutral
Formula: C25H28N2O6S2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCCC(NS(=O)(=O)c1ccc(cc1)C)c1ccc
cc1)=O
InChI:   InChI=1/C25H28N2O6S2/c1-19-9-13-22(14-10-19)34(29,30)26-24(20-7-5-4-6-8-20)17-18-33-25(28)21-11-15-23(16-12-21)35(31,32)27(2)3/h4-16,24,26H,17-18H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.639 g/mol  logS: -5.75608  SlogP: 3.60752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713167  Sterimol/B1: 2.307  Sterimol/B2: 3.06998  Sterimol/B3: 5.80567
  Sterimol/B4: 12.462  Sterimol/L: 18.5835 
 
 Surface and Volume Properties
  Accessible surface: 802.818  Positive charged surface: 475.489  Negative charged surface: 327.329  Volume: 466.875
  Hydrophobic surface: 647.895  Hydrophilic surface: 154.923
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.