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IBS-ZINC00526040

 MMsINC code: MMs01746418
Type: Neutral
Formula: C10H9ClN4O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(O)=O)n1N
InChI:   InChI=1/C10H9ClN4O2S/c11-7-3-1-2-6(4-7)9-13-14-10(15(9)12)18-5-8(16)17/h1-4H,5,12H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.727 g/mol  logS: -5.00224  SlogP: 1.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00945548  Sterimol/B1: 2.3779  Sterimol/B2: 2.51911  Sterimol/B3: 2.63508
  Sterimol/B4: 5.94853  Sterimol/L: 16.2584 
 
 Surface and Volume Properties
  Accessible surface: 475.202  Positive charged surface: 225.506  Negative charged surface: 249.696  Volume: 232.125
  Hydrophobic surface: 253.085  Hydrophilic surface: 222.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01746419
IBS-ZINC00526040