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PUBCHEM-ZINC05522267

 MMsINC code: MMs03296394
Type: Neutral
Formula: C9H7ClN4O2S
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)

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Potential Energy
Epot(MMFF94)=58.4399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.7 g/mol  logS: -3.4066  SlogP: 1.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323069  Sterimol/B1: 2.20406  Sterimol/B2: 3.19431  Sterimol/B3: 4.23995
  Sterimol/B4: 5.40373  Sterimol/L: 14.3042 
 
 Surface and Volume Properties
  Accessible surface: 444.588  Positive charged surface: 168.711  Negative charged surface: 241.788  Volume: 214.375
  Hydrophobic surface: 277.379  Hydrophilic surface: 167.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03296395
PUBCHEM-ZINC05522267