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ENAMINE-ZINC02655260

 MMsINC code: MMs01278383
Type: Neutral
Formula: C22H28N2O6S2
SMILES:   s1c(C(OCC)=O)c(cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2C)c(OC)cc1)C
InChI:   InChI=1/C22H28N2O6S2/c1-5-30-22(26)20-14(2)12-19(31-20)23-21(25)16-9-10-17(29-4)18(13-16)32(27,28)24-11-7-6-8-15(24)3/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.606 g/mol  logS: -5.38751  SlogP: 4.05722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031652  Sterimol/B1: 2.06462  Sterimol/B2: 3.59621  Sterimol/B3: 4.33203
  Sterimol/B4: 9.62866  Sterimol/L: 19.7055 
 
 Surface and Volume Properties
  Accessible surface: 752.442  Positive charged surface: 493.466  Negative charged surface: 258.975  Volume: 427.625
  Hydrophobic surface: 599.182  Hydrophilic surface: 153.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.