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PUBCHEM-ZINC03818685

 MMsINC code: MMs03077208
Type: Neutral
Formula: C17H12ClN3O2S
SMILES:   Clc1sc(cc1)Cn1c2c(c3cc(ncc13)C(=O)NO)cccc2
InChI:   InChI=1/C17H12ClN3O2S/c18-16-6-5-10(24-16)9-21-14-4-2-1-3-11(14)12-7-13(17(22)20-23)19-8-15(12)21/h1-8,23H,9H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.821 g/mol  logS: -4.98588  SlogP: 4.3381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923859  Sterimol/B1: 2.48241  Sterimol/B2: 4.05721  Sterimol/B3: 4.21935
  Sterimol/B4: 9.8878  Sterimol/L: 15.3278 
 
 Surface and Volume Properties
  Accessible surface: 563.878  Positive charged surface: 255.734  Negative charged surface: 297.287  Volume: 305.375
  Hydrophobic surface: 413.41  Hydrophilic surface: 150.468
 
 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.