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OTAVA-ZINC01205964

 MMsINC code: MMs02559383
Type: Neutral
Formula: C21H21NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CCCC3=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H21NO4S/c1-13(2)14-6-9-16(10-7-14)27(24,25)22-15-8-11-19-17(12-15)21-18(23)4-3-5-20(21)26-19/h6-13,22H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -6.7218  SlogP: 4.87597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133307  Sterimol/B1: 3.46708  Sterimol/B2: 3.64391  Sterimol/B3: 5.20842
  Sterimol/B4: 8.07987  Sterimol/L: 15.6143 
 
 Surface and Volume Properties
  Accessible surface: 625.598  Positive charged surface: 371.665  Negative charged surface: 248.902  Volume: 349.5
  Hydrophobic surface: 455.765  Hydrophilic surface: 169.833
 
 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.