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MAYBRIDGE-ZINC03179972

 MMsINC code: MMs02162077
Type: Neutral
Formula: C16H14N2O3S3
SMILES:   s1c(cc(NS(=O)(=O)c2ccc(cc2)C)c1C(=O)N)-c1ccsc1
InChI:   InChI=1/C16H14N2O3S3/c1-10-2-4-12(5-3-10)24(20,21)18-13-8-14(11-6-7-22-9-11)23-15(13)16(17)19/h2-9,18H,1H3,(H2,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.497 g/mol  logS: -5.62836  SlogP: 3.68472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24706  Sterimol/B1: 2.38679  Sterimol/B2: 3.09347  Sterimol/B3: 6.62085
  Sterimol/B4: 8.22203  Sterimol/L: 13.8526 
 
 Surface and Volume Properties
  Accessible surface: 572.732  Positive charged surface: 246.069  Negative charged surface: 326.662  Volume: 316.5
  Hydrophobic surface: 405.531  Hydrophilic surface: 167.201
 
 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.