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CHEMBLOCK-ZINC04481833

 MMsINC code: MMs00553495
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SCC(=O)NCc1ccccc1
InChI:   InChI=1/C18H17N3O2S2/c1-12(22)20-14-7-8-15-16(9-14)25-18(21-15)24-11-17(23)19-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,23)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -5.84305  SlogP: 3.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215485  Sterimol/B1: 3.45751  Sterimol/B2: 3.77889  Sterimol/B3: 3.82579
  Sterimol/B4: 5.36292  Sterimol/L: 21.2335 
 
 Surface and Volume Properties
  Accessible surface: 656.362  Positive charged surface: 362.369  Negative charged surface: 293.993  Volume: 338.25
  Hydrophobic surface: 492.382  Hydrophilic surface: 163.98
 
 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.