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IFLAB-ZINC04249107

 MMsINC code: MMs02029740
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   S1CCn2cc(nc12)-c1cc(NS(=O)(=O)c2ccc(cc2)C(=O)C)ccc1
InChI:   InChI=1/C19H17N3O3S2/c1-13(23)14-5-7-17(8-6-14)27(24,25)21-16-4-2-3-15(11-16)18-12-22-9-10-26-19(22)20-18/h2-8,11-12,21H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -6.02438  SlogP: 3.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140269  Sterimol/B1: 2.53346  Sterimol/B2: 3.23592  Sterimol/B3: 5.7057
  Sterimol/B4: 8.88239  Sterimol/L: 15.4215 
 
 Surface and Volume Properties
  Accessible surface: 635.717  Positive charged surface: 345.26  Negative charged surface: 290.457  Volume: 348.375
  Hydrophobic surface: 421.049  Hydrophilic surface: 214.668
 
 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.