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PUBCHEM-ZINC01124872

 MMsINC code: MMs02775170
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(cc2)C)cc1
InChI:   InChI=1/C18H17N3O3S2/c1-13-2-4-14(5-3-13)12-17(22)20-15-6-8-16(9-7-15)26(23,24)21-18-19-10-11-25-18/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -5.02347  SlogP: 3.43349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501306  Sterimol/B1: 3.56747  Sterimol/B2: 4.02351  Sterimol/B3: 4.11907
  Sterimol/B4: 5.41571  Sterimol/L: 19.4853 
 
 Surface and Volume Properties
  Accessible surface: 624.822  Positive charged surface: 354.251  Negative charged surface: 270.571  Volume: 337.75
  Hydrophobic surface: 475.336  Hydrophilic surface: 149.486
 
 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.