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PUBCHEM-ZINC06191495

 MMsINC code: MMs03591604
Type: Neutral
Formula: C10H6Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1\C=C\1/SC(=NC/1=O)NO
InChI:   InChI=1/C10H6Cl2N2O2S/c11-6-2-1-5(7(12)4-6)3-8-9(15)13-10(14-16)17-8/h1-4,16H,(H,13,14,15)/b8-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.142 g/mol  logS: -4.56339  SlogP: 2.9425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107345  Sterimol/B1: 2.14748  Sterimol/B2: 2.70376  Sterimol/B3: 2.95877
  Sterimol/B4: 6.40982  Sterimol/L: 14.5364 
 
 Surface and Volume Properties
  Accessible surface: 451.285  Positive charged surface: 161.241  Negative charged surface: 290.043  Volume: 222
  Hydrophobic surface: 255.903  Hydrophilic surface: 195.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.