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OTAVA-ZINC01935701

 MMsINC code: MMs02569951
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SCC(OCCCC)=O)-c1ccccc1
InChI:   InChI=1/C18H18N2O2S2/c1-2-3-9-22-15(21)11-24-18-16-14(13-7-5-4-6-8-13)10-23-17(16)19-12-20-18/h4-8,10,12H,2-3,9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -7.76408  SlogP: 4.7937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0261865  Sterimol/B1: 2.90198  Sterimol/B2: 3.32931  Sterimol/B3: 6.08664
  Sterimol/B4: 6.41569  Sterimol/L: 18.3728 
 
 Surface and Volume Properties
  Accessible surface: 613.446  Positive charged surface: 385.264  Negative charged surface: 223.285  Volume: 330.125
  Hydrophobic surface: 480.335  Hydrophilic surface: 133.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.