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ENAMINE-ZINC03177408

 MMsINC code: MMs01296294
Type: Neutral
Formula: C23H25NO7S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(Oc1cc2c(oc(C)c2C(OCC)=O)cc1)=O
InChI:   InChI=1/C23H25NO7S/c1-5-24(6-2)32(27,28)18-11-8-16(9-12-18)22(25)31-17-10-13-20-19(14-17)21(15(4)30-20)23(26)29-7-3/h8-14H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.519 g/mol  logS: -6.53458  SlogP: 4.16762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457622  Sterimol/B1: 3.48067  Sterimol/B2: 4.34624  Sterimol/B3: 4.54582
  Sterimol/B4: 8.42387  Sterimol/L: 20.1347 
 
 Surface and Volume Properties
  Accessible surface: 757.282  Positive charged surface: 440.841  Negative charged surface: 310.79  Volume: 421.125
  Hydrophobic surface: 565.843  Hydrophilic surface: 191.439
 
 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.