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ENAMINE-ZINC03222118

 MMsINC code: MMs01314056
Type: Neutral
Formula: C16H11N3O4S2
SMILES:   s1c2c(nc1NC(=O)CN1S(=O)(=O)c3c(cccc3)C1=O)cccc2
InChI:   InChI=1/C16H11N3O4S2/c20-14(18-16-17-11-6-2-3-7-12(11)24-16)9-19-15(21)10-5-1-4-8-13(10)25(19,22)23/h1-8H,9H2,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -5.10975  SlogP: 2.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491859  Sterimol/B1: 2.9009  Sterimol/B2: 3.10972  Sterimol/B3: 4.86959
  Sterimol/B4: 5.89079  Sterimol/L: 18.1903 
 
 Surface and Volume Properties
  Accessible surface: 575.467  Positive charged surface: 277.451  Negative charged surface: 298.015  Volume: 301.875
  Hydrophobic surface: 396.212  Hydrophilic surface: 179.255
 
 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.