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IBS-ZINC05047318

 MMsINC code: MMs01917545
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(\C(=C/c1oc(cc1)-c1ccccc1C(OC)=O)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C18H15N3O5S/c1-10-19-18(21-20-10)27-15(16(22)23)9-11-7-8-14(26-11)12-5-3-4-6-13(12)17(24)25-2/h3-9H,1-2H3,(H,22,23)(H,19,20,21)/b15-9+

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Potential Energy
Epot(MMFF94)=99.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -6.4624  SlogP: 3.37752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100875  Sterimol/B1: 3.49515  Sterimol/B2: 3.54781  Sterimol/B3: 5.4374
  Sterimol/B4: 7.61681  Sterimol/L: 16.4119 
 
 Surface and Volume Properties
  Accessible surface: 637.229  Positive charged surface: 402.166  Negative charged surface: 235.063  Volume: 335.75
  Hydrophobic surface: 471.281  Hydrophilic surface: 165.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01917546
IBS-ZINC05047318