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CHEMBLOCK-ZINC01440330

 MMsINC code: MMs00526373
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1c2cc(NS(=O)(=O)c3ccc(NC(=O)C)cc3)ccc2nc1C
InChI:   InChI=1/C16H15N3O3S2/c1-10(20)17-12-3-6-14(7-4-12)24(21,22)19-13-5-8-15-16(9-13)23-11(2)18-15/h3-9,19H,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -3.93357  SlogP: 3.36392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862501  Sterimol/B1: 2.24678  Sterimol/B2: 3.71887  Sterimol/B3: 4.06431
  Sterimol/B4: 9.26377  Sterimol/L: 16.7202 
 
 Surface and Volume Properties
  Accessible surface: 580.408  Positive charged surface: 309.625  Negative charged surface: 270.783  Volume: 309.5
  Hydrophobic surface: 427.871  Hydrophilic surface: 152.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.