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NCID-ZINC01661761

 MMsINC code: MMs02298729
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(=O)(=O)(NCCO)c1cc\2c(NC(=O)/C/2=C/2\Nc3c(cccc3)C\2=O)cc1
InChI:   InChI=1/C18H15N3O5S/c22-8-7-19-27(25,26)10-5-6-14-12(9-10)15(18(24)21-14)16-17(23)11-3-1-2-4-13(11)20-16/h1-6,9,19-20,22H,7-8H2,(H,21,24)/b16-15+

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Potential Energy
Epot(MMFF94)=88.2736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -3.97032  SlogP: 0.9288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720561  Sterimol/B1: 3.36669  Sterimol/B2: 3.768  Sterimol/B3: 4.47753
  Sterimol/B4: 7.84812  Sterimol/L: 16.2141 
 
 Surface and Volume Properties
  Accessible surface: 603.555  Positive charged surface: 348.576  Negative charged surface: 254.979  Volume: 322.5
  Hydrophobic surface: 355.733  Hydrophilic surface: 247.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.