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ENAMINE-ZINC03511380

 MMsINC code: MMs01483154
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OC(C(=O)Nc1ccccc1OC)C)=O
InChI:   InChI=1/C21H24N2O6S/c1-15(20(24)22-18-10-3-4-11-19(18)28-2)29-21(25)16-8-7-9-17(14-16)30(26,27)23-12-5-6-13-23/h3-4,7-11,14-15H,5-6,12-13H2,1-2H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -4.60657  SlogP: 2.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295823  Sterimol/B1: 3.05591  Sterimol/B2: 3.15228  Sterimol/B3: 4.99286
  Sterimol/B4: 6.77259  Sterimol/L: 20.0216 
 
 Surface and Volume Properties
  Accessible surface: 718.277  Positive charged surface: 460.078  Negative charged surface: 258.199  Volume: 394.5
  Hydrophobic surface: 569.576  Hydrophilic surface: 148.701
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.