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ENAMINE-ZINC05603694

 MMsINC code: MMs01626928
Type: Ionized
Formula: C10H10N5O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(-n2nc(cc2N)C)cc1
InChI:   InChI=1/C10H10N5O4S/c1-6-4-10(11)14(13-6)8-3-2-7(20(12,18)19)5-9(8)15(16)17/h2-5H,11H2,1H3,(H-,12,18,19)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.287 g/mol  logS: -2.92555  SlogP: 0.64272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066116  Sterimol/B1: 2.95077  Sterimol/B2: 3.60821  Sterimol/B3: 4.5943
  Sterimol/B4: 6.06901  Sterimol/L: 14.0073 
 
 Surface and Volume Properties
  Accessible surface: 474.888  Positive charged surface: 197.966  Negative charged surface: 276.921  Volume: 234.625
  Hydrophobic surface: 241.407  Hydrophilic surface: 233.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs01626927
ENAMINE-ZINC05603694