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OTAVA-ZINC01942371

 MMsINC code: MMs02571673
Type: Neutral
Formula: C18H17N3O4S
SMILES:   s1c2ncnc(Nc3cc4OCCOc4cc3)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C18H17N3O4S/c1-3-23-18(22)15-10(2)14-16(19-9-20-17(14)26-15)21-11-4-5-12-13(8-11)25-7-6-24-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -5.75618  SlogP: 3.69122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184914  Sterimol/B1: 2.9518  Sterimol/B2: 3.20715  Sterimol/B3: 3.5433
  Sterimol/B4: 6.41193  Sterimol/L: 20.1465 
 
 Surface and Volume Properties
  Accessible surface: 613.898  Positive charged surface: 406.631  Negative charged surface: 202.127  Volume: 327.5
  Hydrophobic surface: 469.316  Hydrophilic surface: 144.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.