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OTAVA-ZINC01935703

 MMsINC code: MMs02569953
Type: Neutral
Formula: C17H16N2O2S2
SMILES:   s1cc(c2c1ncnc2SCC(OCCC)=O)-c1ccccc1
InChI:   InChI=1/C17H16N2O2S2/c1-2-8-21-14(20)10-23-17-15-13(12-6-4-3-5-7-12)9-22-16(15)18-11-19-17/h3-7,9,11H,2,8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -7.24886  SlogP: 4.4036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322705  Sterimol/B1: 2.886  Sterimol/B2: 3.32878  Sterimol/B3: 5.52677
  Sterimol/B4: 6.9707  Sterimol/L: 17.2243 
 
 Surface and Volume Properties
  Accessible surface: 586.51  Positive charged surface: 364.361  Negative charged surface: 217.027  Volume: 312.375
  Hydrophobic surface: 448.174  Hydrophilic surface: 138.336
 
 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.