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ENAMINE-ZINC04836336

 MMsINC code: MMs01555989
Type: Neutral
Formula: C17H22N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OC(C(=O)NC1CC1)C)=O
InChI:   InChI=1/C17H22N2O5S/c1-12(16(20)18-14-6-7-14)24-17(21)13-4-8-15(9-5-13)25(22,23)19-10-2-3-11-19/h4-5,8-9,12,14H,2-3,6-7,10-11H2,1H3,(H,18,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -3.28471  SlogP: 1.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616453  Sterimol/B1: 1.969  Sterimol/B2: 3.91165  Sterimol/B3: 4.41999
  Sterimol/B4: 6.48761  Sterimol/L: 19.027 
 
 Surface and Volume Properties
  Accessible surface: 641.653  Positive charged surface: 398.681  Negative charged surface: 242.972  Volume: 334.125
  Hydrophobic surface: 443.658  Hydrophilic surface: 197.995
 
 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.