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KEYORGANICS-ZINC01391697

 MMsINC code: MMs02100134
Type: Neutral
Formula: C15H20N2O6S
SMILES:   S(=O)(=O)(N1CCNC(=O)C1CC(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C15H20N2O6S/c1-3-23-14(18)10-13-15(19)16-8-9-17(13)24(20,21)12-6-4-11(22-2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.399 g/mol  logS: -2.28753  SlogP: 0.1375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1764  Sterimol/B1: 4.21339  Sterimol/B2: 4.56704  Sterimol/B3: 5.42992
  Sterimol/B4: 7.33551  Sterimol/L: 13.1992 
 
 Surface and Volume Properties
  Accessible surface: 568.784  Positive charged surface: 397.738  Negative charged surface: 171.045  Volume: 307
  Hydrophobic surface: 394.024  Hydrophilic surface: 174.76
 
 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.