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CHEMBRIDGE-ZINC00993959

 MMsINC code: MMs00650699
Type: Neutral
Formula: C21H25NO3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)C(CC)c1ccccc1)C
InChI:   InChI=1/C21H25NO3S/c1-4-15(14-8-6-5-7-9-14)19(23)22-20-18(21(24)25-3)16-11-10-13(2)12-17(16)26-20/h5-9,13,15H,4,10-12H2,1-3H3,(H,22,23)/t13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -6.0841  SlogP: 4.79174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529328  Sterimol/B1: 2.44961  Sterimol/B2: 4.66718  Sterimol/B3: 4.74544
  Sterimol/B4: 6.95941  Sterimol/L: 16.8614 
 
 Surface and Volume Properties
  Accessible surface: 657.242  Positive charged surface: 441.581  Negative charged surface: 215.661  Volume: 362.875
  Hydrophobic surface: 560.887  Hydrophilic surface: 96.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.