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CHEMBLOCK-ZINC01102546

 MMsINC code: MMs00516498
Type: Neutral
Formula: C21H25NO3S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1ccccc1C)CC
InChI:   InChI=1/C21H25NO3S/c1-4-14-10-11-16-17(12-14)26-20(18(16)21(24)25-5-2)22-19(23)15-9-7-6-8-13(15)3/h6-9,14H,4-5,10-12H2,1-3H3,(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=94.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -6.62199  SlogP: 5.00036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419194  Sterimol/B1: 2.44373  Sterimol/B2: 3.38765  Sterimol/B3: 4.70885
  Sterimol/B4: 10.0406  Sterimol/L: 17.79 
 
 Surface and Volume Properties
  Accessible surface: 659.868  Positive charged surface: 423.954  Negative charged surface: 235.914  Volume: 362.5
  Hydrophobic surface: 560.988  Hydrophilic surface: 98.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.