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OTAVA-ZINC05556193

 MMsINC code: MMs02602619
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S(CC(=O)Nc1cc(OC)c(OC)cc1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C18H20N2O4S/c1-23-15-9-8-14(10-16(15)24-2)20-18(22)12-25-11-17(21)19-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.67604  SlogP: 3.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228884  Sterimol/B1: 2.01108  Sterimol/B2: 2.86659  Sterimol/B3: 4.01472
  Sterimol/B4: 7.47746  Sterimol/L: 20.8727 
 
 Surface and Volume Properties
  Accessible surface: 664.143  Positive charged surface: 454.362  Negative charged surface: 209.78  Volume: 337.125
  Hydrophobic surface: 526.101  Hydrophilic surface: 138.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.