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ASINEX-ZINC00133771

 MMsINC code: MMs00080710
Type: Ionized
Formula: C16H14N3O3S-
SMILES:   S(Cc1oc(C(=O)[O-])c(c1)C)c1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C16H15N3O3S/c1-10-8-12(22-13(10)15(20)21)9-23-16-18-17-14(19(16)2)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -6.2489  SlogP: 2.66492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293601  Sterimol/B1: 3.26855  Sterimol/B2: 3.43025  Sterimol/B3: 3.4559
  Sterimol/B4: 5.46384  Sterimol/L: 18.5158 
 
 Surface and Volume Properties
  Accessible surface: 580.619  Positive charged surface: 303.527  Negative charged surface: 277.092  Volume: 298
  Hydrophobic surface: 405.145  Hydrophilic surface: 175.474
 
 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:


MMs00080709
ASINEX-ZINC00133771