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CHEMBRIDGE-ZINC02421148

 MMsINC code: MMs00708919
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-/m0/s1

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Potential Energy
Epot(MMFF94)=104.558 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: 0.152276  Sterimol/B1: 2.36628  Sterimol/B2: 4.53442  Sterimol/B3: 4.8476
  Sterimol/B4: 10.3242  Sterimol/L: 15.0992 
 
 Surface and Volume Properties
  Accessible surface: 665.72  Positive charged surface: 423.616  Negative charged surface: 242.104  Volume: 375.875
  Hydrophobic surface: 543.681  Hydrophilic surface: 122.039
 
 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.