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ASINEX-ZINC04130250

 MMsINC code: MMs00307466
Type: Neutral
Formula: C13H15ClN4O2S
SMILES:   Clc1cc(NCc2nnc(SCC(O)=O)n2C)ccc1C
InChI:   InChI=1/C13H15ClN4O2S/c1-8-3-4-9(5-10(8)14)15-6-11-16-17-13(18(11)2)21-7-12(19)20/h3-5,15H,6-7H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.808 g/mol  logS: -3.78731  SlogP: 3.19132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424867  Sterimol/B1: 3.55313  Sterimol/B2: 3.59713  Sterimol/B3: 3.66313
  Sterimol/B4: 4.46077  Sterimol/L: 19.1489 
 
 Surface and Volume Properties
  Accessible surface: 566.028  Positive charged surface: 314.162  Negative charged surface: 251.867  Volume: 285.875
  Hydrophobic surface: 368.595  Hydrophilic surface: 197.433
 
 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


MMs00307467
ASINEX-ZINC04130250