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PUBCHEM-ZINC00873624

 MMsINC code: MMs02740289
Type: Neutral
Formula: C9H7ClN4O2S
SMILES:   Clc1cc(-n2nnnc2SCC(O)=O)ccc1
InChI:   InChI=1/C9H7ClN4O2S/c10-6-2-1-3-7(4-6)14-9(11-12-13-14)17-5-8(15)16/h1-4H,5H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.001 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: 0.034689  Sterimol/B1: 2.097  Sterimol/B2: 3.67186  Sterimol/B3: 5.17355
  Sterimol/B4: 5.3278  Sterimol/L: 13.5817 
 
 Surface and Volume Properties
  Accessible surface: 448.184  Positive charged surface: 169.628  Negative charged surface: 244.754  Volume: 212.75
  Hydrophobic surface: 277.637  Hydrophilic surface: 170.547
 
 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


MMs02740290
PUBCHEM-ZINC00873624