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CHEMSTAR-ZINC02080138

 MMsINC code: MMs01080212
Type: Neutral
Formula: C17H14N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C17H14N4O5S2/c1-11-10-12(2-7-15(11)21(23)24)16(22)19-13-3-5-14(6-4-13)28(25,26)20-17-18-8-9-27-17/h2-10H,1H3,(H,18,20)(H,19,22)

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Potential Energy
Epot(MMFF94)=91.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.454 g/mol  logS: -5.43878  SlogP: 3.41282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302982  Sterimol/B1: 2.9842  Sterimol/B2: 3.86762  Sterimol/B3: 3.919
  Sterimol/B4: 6.32876  Sterimol/L: 18.5796 
 
 Surface and Volume Properties
  Accessible surface: 619.062  Positive charged surface: 293.017  Negative charged surface: 326.044  Volume: 337.5
  Hydrophobic surface: 395.081  Hydrophilic surface: 223.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.