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ASINEX-ZINC04015278

 MMsINC code: MMs00296386
Type: Neutral
Formula: C11H13N3O5S
SMILES:   S(=O)(=O)(NC)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C11H13N3O5S/c1-12-20(18,19)8-4-5-9(10(7-8)14(16)17)13-6-2-3-11(13)15/h4-5,7,12H,2-3,6H2,1H3

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Potential Energy
Epot(MMFF94)=55.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.307 g/mol  logS: -2.34172  SlogP: 0.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106089  Sterimol/B1: 2.92223  Sterimol/B2: 3.87024  Sterimol/B3: 4.67687
  Sterimol/B4: 5.05732  Sterimol/L: 13.2532 
 
 Surface and Volume Properties
  Accessible surface: 478.46  Positive charged surface: 274.467  Negative charged surface: 203.993  Volume: 242.5
  Hydrophobic surface: 292.842  Hydrophilic surface: 185.618
 
 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.