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PUBCHEM-ZINC02752995

 MMsINC code: MMs02917088
Type: Neutral
Formula: C19H18N4O6S3
SMILES:   s1ccnc1N(S(=O)(=O)c1ccc(NC(=O)C)cc1)S(=O)(=O)c1ccc(NC(=O)C)c
c1
InChI:   InChI=1/C19H18N4O6S3/c1-13(24)21-15-3-7-17(8-4-15)31(26,27)23(19-20-11-12-30-19)32(28,29)18-9-5-16(6-10-18)22-14(2)25/h3-12H,1-2H3,(H,21,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=61.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.573 g/mol  logS: -4.87795  SlogP: 2.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367903  Sterimol/B1: 2.9748  Sterimol/B2: 3.85796  Sterimol/B3: 4.37221
  Sterimol/B4: 8.36951  Sterimol/L: 21.6245 
 
 Surface and Volume Properties
  Accessible surface: 699.382  Positive charged surface: 369.143  Negative charged surface: 330.238  Volume: 398.875
  Hydrophobic surface: 508.306  Hydrophilic surface: 191.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.