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OTAVA-ZINC05372513

 MMsINC code: MMs02593372
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1Nc1ccc(cc1)CCCC
InChI:   InChI=1/C20H20N2O2S/c1-2-3-4-14-5-9-16(10-6-14)21-20-22-19(24)18(25-20)13-15-7-11-17(23)12-8-15/h5-13,23H,2-4H2,1H3,(H,21,22,24)/b18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -6.66692  SlogP: 4.81717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175626  Sterimol/B1: 2.26045  Sterimol/B2: 4.3345  Sterimol/B3: 4.51263
  Sterimol/B4: 4.61154  Sterimol/L: 21.775 
 
 Surface and Volume Properties
  Accessible surface: 642.529  Positive charged surface: 383.065  Negative charged surface: 259.464  Volume: 337.875
  Hydrophobic surface: 455.64  Hydrophilic surface: 186.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.