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ENAMINE-ZINC03555681

MMsINC code: MMs01506212

Type: Neutral
Formula: C21H23NO6S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)C)CC1
InChI:   InChI=1/C21H23NO6S/c1-22(18-12-13-29(26,27)15-18)19(23)14-28-20(24)21(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,25H,12-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -3.86033  SlogP: 1.4227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861482  Sterimol/B1: 2.28139  Sterimol/B2: 4.00125  Sterimol/B3: 5.45692
  Sterimol/B4: 7.39161  Sterimol/L: 17.7503 
 
 Surface and Volume Properties
  Accessible surface: 676.265  Positive charged surface: 380.073  Negative charged surface: 296.192  Volume: 375.25
  Hydrophobic surface: 520.043  Hydrophilic surface: 156.222
 
 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.