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CHEMBRIDGE-ZINC02421147

 MMsINC code: MMs00708918
Type: Neutral
Formula: C22H23NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C1(OC(=O)c2c(C1)cccc2)C
InChI:   InChI=1/C22H23NO5S/c1-3-27-20(25)17-15-10-6-7-11-16(15)29-18(17)23-21(26)22(2)12-13-8-4-5-9-14(13)19(24)28-22/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,23,26)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=105.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -6.03688  SlogP: 3.91381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464383  Sterimol/B1: 2.117  Sterimol/B2: 2.5229  Sterimol/B3: 4.94023
  Sterimol/B4: 10.1016  Sterimol/L: 18.3255 
 
 Surface and Volume Properties
  Accessible surface: 683.504  Positive charged surface: 422.647  Negative charged surface: 260.857  Volume: 377.375
  Hydrophobic surface: 541.86  Hydrophilic surface: 141.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.