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ASINEX-ZINC04304004

 MMsINC code: MMs00323708
Type: Neutral
Formula: C11H15N3O6S
SMILES:   S(=O)(=O)(NNC(OC(C)(C)C)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H15N3O6S/c1-11(2,3)20-10(15)12-13-21(18,19)9-6-4-8(5-7-9)14(16)17/h4-7,13H,1-3H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=91.1912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.322 g/mol  logS: -3.63867  SlogP: 1.3128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658676  Sterimol/B1: 2.90796  Sterimol/B2: 3.00737  Sterimol/B3: 4.67563
  Sterimol/B4: 5.95941  Sterimol/L: 16.2945 
 
 Surface and Volume Properties
  Accessible surface: 526.712  Positive charged surface: 253.204  Negative charged surface: 273.508  Volume: 259.875
  Hydrophobic surface: 261.768  Hydrophilic surface: 264.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.