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ASINEX-ZINC00131676

 MMsINC code: MMs00080312
Type: Ionized
Formula: C16H13N2O3S-
SMILES:   s1c2N=CN(Cc3ccc(cc3)C(=O)[O-])C(=O)c2c(C)c1C
InChI:   InChI=1/C16H14N2O3S/c1-9-10(2)22-14-13(9)15(19)18(8-17-14)7-11-3-5-12(6-4-11)16(20)21/h3-6,8H,7H2,1-2H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -4.41836  SlogP: 2.31064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911583  Sterimol/B1: 2.82899  Sterimol/B2: 3.22659  Sterimol/B3: 4.53841
  Sterimol/B4: 6.38931  Sterimol/L: 15.9146 
 
 Surface and Volume Properties
  Accessible surface: 521.224  Positive charged surface: 263.156  Negative charged surface: 258.068  Volume: 282.125
  Hydrophobic surface: 366.54  Hydrophilic surface: 154.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00080311
ASINEX-ZINC00131676