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PUBCHEM-ZINC04652803

 MMsINC code: MMs03147071
Type: Neutral
Formula: C11H10ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(O)=O)n1C
InChI:   InChI=1/C11H10ClN3O2S/c1-15-10(7-2-4-8(12)5-3-7)13-14-11(15)18-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=42.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.739 g/mol  logS: -4.91632  SlogP: 2.6714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109281  Sterimol/B1: 1.98618  Sterimol/B2: 2.10486  Sterimol/B3: 2.79796
  Sterimol/B4: 5.9657  Sterimol/L: 17.4715 
 
 Surface and Volume Properties
  Accessible surface: 476.687  Positive charged surface: 236.79  Negative charged surface: 239.897  Volume: 240.5
  Hydrophobic surface: 305.388  Hydrophilic surface: 171.299
 
 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


MMs03147072
PUBCHEM-ZINC04652803