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ASINEX-ZINC00917352

 MMsINC code: MMs00219230
Type: Neutral
Formula: C17H12Cl2N4O3S
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C17H12Cl2N4O3S/c18-11-2-7-15(19)14(10-11)16(24)22-12-3-5-13(6-4-12)27(25,26)23-17-20-8-1-9-21-17/h1-10H,(H,22,24)(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.28 g/mol  logS: -5.98989  SlogP: 3.8365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037284  Sterimol/B1: 2.97111  Sterimol/B2: 3.1104  Sterimol/B3: 3.99618
  Sterimol/B4: 7.88095  Sterimol/L: 17.5224 
 
 Surface and Volume Properties
  Accessible surface: 616.995  Positive charged surface: 284.864  Negative charged surface: 332.131  Volume: 335.125
  Hydrophobic surface: 474.702  Hydrophilic surface: 142.293
 
 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: no related molecules available.