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IFLAB-ZINC04249095

 MMsINC code: MMs02029728
Type: Neutral
Formula: C17H15N3O2S3
SMILES:   s1c(ccc1S(=O)(=O)Nc1cc(ccc1)-c1nc2SC=Cn2c1)CC
InChI:   InChI=1/C17H15N3O2S3/c1-2-14-6-7-16(24-14)25(21,22)19-13-5-3-4-12(10-13)15-11-20-8-9-23-17(20)18-15/h3-11,19H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.524 g/mol  logS: -5.63589  SlogP: 4.50867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136375  Sterimol/B1: 2.45997  Sterimol/B2: 3.56815  Sterimol/B3: 5.47884
  Sterimol/B4: 7.87244  Sterimol/L: 16.3591 
 
 Surface and Volume Properties
  Accessible surface: 612.88  Positive charged surface: 302.11  Negative charged surface: 310.771  Volume: 332.125
  Hydrophobic surface: 461.743  Hydrophilic surface: 151.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.