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MAYBRIDGE-ZINC04297069

 MMsINC code: MMs02163070
Type: Neutral
Formula: C17H16N4O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)NCC1CC1)c1c2nonc2ccc1
InChI:   InChI=1/C17H16N4O4S/c22-17(18-10-11-8-9-11)12-4-1-2-5-13(12)21-26(23,24)15-7-3-6-14-16(15)20-25-19-14/h1-7,11,21H,8-10H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -4.27621  SlogP: 2.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155681  Sterimol/B1: 2.26598  Sterimol/B2: 3.86255  Sterimol/B3: 5.75067
  Sterimol/B4: 8.91701  Sterimol/L: 14.0778 
 
 Surface and Volume Properties
  Accessible surface: 574.862  Positive charged surface: 319.047  Negative charged surface: 255.816  Volume: 316.375
  Hydrophobic surface: 359.343  Hydrophilic surface: 215.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.