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ASINEX-ZINC03767986

 MMsINC code: MMs00290206
Type: Ionized
Formula: C17H14N3O4S2-
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(OCc1ccccc1)=O)C(=O)[O-]
InChI:   InChI=1/C17H15N3O4S2/c21-16(22)13-10-26-15(20-13)12-9-25-14(19-12)6-7-18-17(23)24-8-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,18,23)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -4.04551  SlogP: 2.36537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186678  Sterimol/B1: 2.93753  Sterimol/B2: 3.07709  Sterimol/B3: 3.37382
  Sterimol/B4: 6.02288  Sterimol/L: 22.3356 
 
 Surface and Volume Properties
  Accessible surface: 660.678  Positive charged surface: 321.394  Negative charged surface: 339.284  Volume: 331.5
  Hydrophobic surface: 466.87  Hydrophilic surface: 193.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00290205
ASINEX-ZINC03767986