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OTAVA-ZINC01935702

 MMsINC code: MMs02569952
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   s1cc(c2c1ncnc2SCC(OCCOCC)=O)-c1ccccc1
InChI:   InChI=1/C18H18N2O3S2/c1-2-22-8-9-23-15(21)11-25-18-16-14(13-6-4-3-5-7-13)10-24-17(16)19-12-20-18/h3-7,10,12H,2,8-9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -7.18973  SlogP: 4.0301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0482888  Sterimol/B1: 2.35432  Sterimol/B2: 4.71378  Sterimol/B3: 5.46037
  Sterimol/B4: 6.89168  Sterimol/L: 17.7368 
 
 Surface and Volume Properties
  Accessible surface: 640.259  Positive charged surface: 421.259  Negative charged surface: 213.851  Volume: 339
  Hydrophobic surface: 501.566  Hydrophilic surface: 138.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.