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PUBCHEM-ZINC05522267

 MMsINC code: MMs03296395
Type: Ionized
Formula: C9H6ClN4O2S-
SMILES:   Clc1ccc(-n2nnnc2SCC(=O)[O-])cc1
InChI:   InChI=1/C9H7ClN4O2S/c10-6-1-3-7(4-2-6)14-9(11-12-13-14)17-5-8(15)16/h1-4H,5H2,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=54.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.692 g/mol  logS: -3.66705  SlogP: 0.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228169  Sterimol/B1: 2.81879  Sterimol/B2: 3.02858  Sterimol/B3: 3.92085
  Sterimol/B4: 5.3222  Sterimol/L: 13.7979 
 
 Surface and Volume Properties
  Accessible surface: 440.911  Positive charged surface: 130.86  Negative charged surface: 275.904  Volume: 213.375
  Hydrophobic surface: 279.423  Hydrophilic surface: 161.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03296394
PUBCHEM-ZINC05522267