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PUBCHEM-ZINC01195218

 MMsINC code: MMs02786120
Type: Neutral
Formula: C19H16ClN3O3S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2ncccc2)ccc1
InChI:   InChI=1/C19H16ClN3O3S/c20-15-7-6-8-16(13-15)23(27(25,26)17-9-2-1-3-10-17)14-19(24)22-18-11-4-5-12-21-18/h1-13H,14H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.874 g/mol  logS: -4.90614  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989165  Sterimol/B1: 3.24119  Sterimol/B2: 3.96956  Sterimol/B3: 4.26231
  Sterimol/B4: 9.57519  Sterimol/L: 16.6588 
 
 Surface and Volume Properties
  Accessible surface: 634.784  Positive charged surface: 324.498  Negative charged surface: 310.285  Volume: 349.625
  Hydrophobic surface: 539.505  Hydrophilic surface: 95.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.