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PUBCHEM-ZINC03135916

 MMsINC code: MMs02999907
Type: Neutral
Formula: C17H12Cl2N4O3S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C17H12Cl2N4O3S/c18-11-2-7-14(15(19)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)=38.5716 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: 0.0369784  Sterimol/B1: 2.54074  Sterimol/B2: 2.97385  Sterimol/B3: 3.99006
  Sterimol/B4: 7.879  Sterimol/L: 18.6744 
 
 Surface and Volume Properties
  Accessible surface: 615.648  Positive charged surface: 284.286  Negative charged surface: 331.363  Volume: 338.625
  Hydrophobic surface: 473.356  Hydrophilic surface: 142.292
 
 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.