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ASINEX-ZINC03832982

 MMsINC code: MMs00290414
Type: Neutral
Formula: C10H9N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C10H9N3O4S2/c1-7-2-3-8(6-9(7)13(14)15)19(16,17)12-10-11-4-5-18-10/h2-6H,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=44.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.331 g/mol  logS: -3.46879  SlogP: 2.16052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131376  Sterimol/B1: 2.47216  Sterimol/B2: 4.03803  Sterimol/B3: 4.85285
  Sterimol/B4: 5.84752  Sterimol/L: 12.3338 
 
 Surface and Volume Properties
  Accessible surface: 444.975  Positive charged surface: 206.789  Negative charged surface: 238.186  Volume: 230.75
  Hydrophobic surface: 264.82  Hydrophilic surface: 180.155
 
 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.