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ENAMINE-ZINC05938199

 MMsINC code: MMs01647224
Type: Ionized
Formula: C16H12N3O5S2-
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)=O
InChI:   InChI=1/C16H13N3O5S2/c17-26(22,23)12-4-2-11(3-5-12)19-15(20)8-24-16(21)10-1-6-13-14(7-10)25-9-18-13/h1-7,9H,8H2,(H3,17,19,20,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.42 g/mol  logS: -4.69915  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078763  Sterimol/B1: 2.65778  Sterimol/B2: 3.37964  Sterimol/B3: 3.55363
  Sterimol/B4: 5.17451  Sterimol/L: 21.172 
 
 Surface and Volume Properties
  Accessible surface: 612.751  Positive charged surface: 287.065  Negative charged surface: 325.686  Volume: 319.25
  Hydrophobic surface: 364.589  Hydrophilic surface: 248.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01647223
ENAMINE-ZINC05938199