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OTAVA-ZINC05332870

 MMsINC code: MMs02592129
Type: Neutral
Formula: C22H28N2O4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNc1cc(ccc1OC)C)C
InChI:   InChI=1/C22H28N2O4S/c1-5-28-22(26)20-15-8-6-14(3)11-18(15)29-21(20)24-19(25)12-23-16-10-13(2)7-9-17(16)27-4/h7,9-10,14,23H,5-6,8,11-12H2,1-4H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -5.98005  SlogP: 4.41716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226033  Sterimol/B1: 2.08233  Sterimol/B2: 2.54445  Sterimol/B3: 4.86419
  Sterimol/B4: 11.3355  Sterimol/L: 19.3223 
 
 Surface and Volume Properties
  Accessible surface: 742.67  Positive charged surface: 526.321  Negative charged surface: 216.349  Volume: 400.125
  Hydrophobic surface: 609.775  Hydrophilic surface: 132.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.