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ENAMINE-ZINC03559578

 MMsINC code: MMs01508216
Type: Neutral
Formula: C21H21NO5S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OC1CCCC1=O)=O
InChI:   InChI=1/C21H21NO5S/c23-19-9-4-10-20(19)27-21(24)16-7-3-8-18(13-16)28(25,26)22-12-11-15-5-1-2-6-17(15)14-22/h1-3,5-8,13,20H,4,9-12,14H2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=67.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.467 g/mol  logS: -4.39759  SlogP: 2.97837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049968  Sterimol/B1: 3.0298  Sterimol/B2: 3.18948  Sterimol/B3: 5.35591
  Sterimol/B4: 6.5893  Sterimol/L: 19.7999 
 
 Surface and Volume Properties
  Accessible surface: 649.62  Positive charged surface: 374.651  Negative charged surface: 274.969  Volume: 362
  Hydrophobic surface: 524.681  Hydrophilic surface: 124.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.