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PUBCHEM-ZINC02869326

 MMsINC code: MMs02948043
Type: Neutral
Formula: C17H16N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)C)cc2)cc1
InChI:   InChI=1/C17H16N4O5S3/c1-28(23,24)20-14-4-2-12(3-5-14)16(22)19-13-6-8-15(9-7-13)29(25,26)21-17-18-10-11-27-17/h2-11,20H,1H3,(H,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=62.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.536 g/mol  logS: -4.32606  SlogP: 2.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358825  Sterimol/B1: 2.57748  Sterimol/B2: 4.55499  Sterimol/B3: 4.78422
  Sterimol/B4: 5.49387  Sterimol/L: 19.786 
 
 Surface and Volume Properties
  Accessible surface: 659.6  Positive charged surface: 333.69  Negative charged surface: 325.91  Volume: 361
  Hydrophobic surface: 416.479  Hydrophilic surface: 243.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.