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PUBCHEM-ZINC02853167

 MMsINC code: MMs02939566
Type: Neutral
Formula: C18H16N4O4S
SMILES:   S(=O)(=O)(N1C(CCC1=O)c1onc(n1)-c1ccncc1)c1ccc(cc1)C
InChI:   InChI=1/C18H16N4O4S/c1-12-2-4-14(5-3-12)27(24,25)22-15(6-7-16(22)23)18-20-17(21-26-18)13-8-10-19-11-9-13/h2-5,8-11,15H,6-7H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -4.71913  SlogP: 2.58792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690457  Sterimol/B1: 2.97479  Sterimol/B2: 3.57908  Sterimol/B3: 4.8984
  Sterimol/B4: 7.41745  Sterimol/L: 18.112 
 
 Surface and Volume Properties
  Accessible surface: 612.28  Positive charged surface: 347.226  Negative charged surface: 265.054  Volume: 330.875
  Hydrophobic surface: 477.273  Hydrophilic surface: 135.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.