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IBS-ZINC02194538

 MMsINC code: MMs01798408
Type: Neutral
Formula: C10H8ClN3O2S
SMILES:   Clc1ccccc1-c1sc(nn1)NC(OC)=O
InChI:   InChI=1/C10H8ClN3O2S/c1-16-10(15)12-9-14-13-8(17-9)6-4-2-3-5-7(6)11/h2-5H,1H3,(H,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.712 g/mol  logS: -5.02195  SlogP: 3.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00368005  Sterimol/B1: 2.37419  Sterimol/B2: 2.37581  Sterimol/B3: 3.43228
  Sterimol/B4: 5.0962  Sterimol/L: 16.343 
 
 Surface and Volume Properties
  Accessible surface: 455.444  Positive charged surface: 247.69  Negative charged surface: 207.754  Volume: 218.75
  Hydrophobic surface: 332.535  Hydrophilic surface: 122.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.