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OTAVA-ZINC01924519

 MMsINC code: MMs02567976
Type: Neutral
Formula: C13H10ClN3O2S
SMILES:   Clc1cc2c(-n3c(nnc3SCC(O)=O)C=C2C)cc1
InChI:   InChI=1/C13H10ClN3O2S/c1-7-4-11-15-16-13(20-6-12(18)19)17(11)10-3-2-8(14)5-9(7)10/h2-5H,6H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.761 g/mol  logS: -4.81852  SlogP: 2.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00872181  Sterimol/B1: 2.37668  Sterimol/B2: 2.38094  Sterimol/B3: 3.32801
  Sterimol/B4: 7.39186  Sterimol/L: 14.7875 
 
 Surface and Volume Properties
  Accessible surface: 489.257  Positive charged surface: 216.307  Negative charged surface: 272.951  Volume: 256.125
  Hydrophobic surface: 319.306  Hydrophilic surface: 169.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02567977
OTAVA-ZINC01924519