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ASINEX-ZINC00844082

 MMsINC code: MMs00189215
Type: Neutral
Formula: C21H21NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CC(CC3=O)(C)C)c1ccccc1C
InChI:   InChI=1/C21H21NO4S/c1-13-6-4-5-7-19(13)27(24,25)22-14-8-9-17-15(10-14)20-16(23)11-21(2,3)12-18(20)26-17/h4-10,22H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -6.40835  SlogP: 4.69709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137687  Sterimol/B1: 2.28437  Sterimol/B2: 3.20508  Sterimol/B3: 6.61554
  Sterimol/B4: 6.67104  Sterimol/L: 15.1189 
 
 Surface and Volume Properties
  Accessible surface: 596.207  Positive charged surface: 330.499  Negative charged surface: 260.034  Volume: 349.25
  Hydrophobic surface: 443.496  Hydrophilic surface: 152.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.