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KEYORGANICS-ZINC04089322

 MMsINC code: MMs02121881
Type: Neutral
Formula: C15H13N3O5S
SMILES:   S1CC(N(C1)C=1NC(=O)/C(/N=1)=C\c1cc2OCOc2cc1)C(O)=O
InChI:   InChI=1/C15H13N3O5S/c19-13-9(3-8-1-2-11-12(4-8)23-7-22-11)16-15(17-13)18-6-24-5-10(18)14(20)21/h1-4,10H,5-7H2,(H,20,21)(H,16,17,19)/b9-3+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.351 g/mol  logS: -3.26569  SlogP: 0.7015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268932  Sterimol/B1: 2.30685  Sterimol/B2: 3.34259  Sterimol/B3: 3.74389
  Sterimol/B4: 5.78206  Sterimol/L: 17.1992 
 
 Surface and Volume Properties
  Accessible surface: 545.439  Positive charged surface: 343.022  Negative charged surface: 202.417  Volume: 287.125
  Hydrophobic surface: 290.17  Hydrophilic surface: 255.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02121882
KEYORGANICS-ZINC04089322