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IFLAB-ZINC04249128

 MMsINC code: MMs02029761
Type: Neutral
Formula: C16H13N3O2S3
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2SC=C(n2c1)C
InChI:   InChI=1/C16H13N3O2S3/c1-11-10-23-16-17-14(9-19(11)16)12-4-6-13(7-5-12)18-24(20,21)15-3-2-8-22-15/h2-10,18H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.497 g/mol  logS: -5.42689  SlogP: 4.3364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110671  Sterimol/B1: 2.83888  Sterimol/B2: 4.25682  Sterimol/B3: 4.97071
  Sterimol/B4: 5.98456  Sterimol/L: 16.534 
 
 Surface and Volume Properties
  Accessible surface: 579.688  Positive charged surface: 247.314  Negative charged surface: 332.374  Volume: 314
  Hydrophobic surface: 456.149  Hydrophilic surface: 123.539
 
 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.