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ENAMINE-ZINC06214040

MMsINC code: MMs01659787

Type: Neutral
Formula: C12H10ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N)cc1
InChI:   InChI=1/C12H10ClN3O4S/c13-8-1-4-10(5-2-8)21(19,20)15-12-7-9(16(17)18)3-6-11(12)14/h1-7,15H,14H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.748 g/mol  logS: -4.29212  SlogP: 2.6312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296787  Sterimol/B1: 4.0741  Sterimol/B2: 4.43434  Sterimol/B3: 4.69892
  Sterimol/B4: 5.46426  Sterimol/L: 11.93 
 
 Surface and Volume Properties
  Accessible surface: 488.743  Positive charged surface: 181.937  Negative charged surface: 306.805  Volume: 255.375
  Hydrophobic surface: 282.508  Hydrophilic surface: 206.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.