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OTAVA-ZINC01972841

 MMsINC code: MMs02575075
Type: Ionized
Formula: C18H16N3O2S-
SMILES:   s1c2CCCCc2c2c1ncnc2NCc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C18H17N3O2S/c22-18(23)12-7-5-11(6-8-12)9-19-16-15-13-3-1-2-4-14(13)24-17(15)21-10-20-16/h5-8,10H,1-4,9H2,(H,22,23)(H,19,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -5.74695  SlogP: 2.81204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073171  Sterimol/B1: 2.45183  Sterimol/B2: 4.85345  Sterimol/B3: 5.62483
  Sterimol/B4: 6.01898  Sterimol/L: 15.1371 
 
 Surface and Volume Properties
  Accessible surface: 569.452  Positive charged surface: 341.638  Negative charged surface: 222.562  Volume: 309.75
  Hydrophobic surface: 399.664  Hydrophilic surface: 169.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02575074
OTAVA-ZINC01972841