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ENAMINE-ZINC05603694

 MMsINC code: MMs01626927
Type: Neutral
Formula: C10H11N5O4S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(-n2nc(cc2N)C)cc1
InChI:   InChI=1/C10H11N5O4S/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,(H2,12,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.295 g/mol  logS: -2.90116  SlogP: 0.31852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889646  Sterimol/B1: 2.34688  Sterimol/B2: 3.43559  Sterimol/B3: 4.56095
  Sterimol/B4: 5.5773  Sterimol/L: 14.2751 
 
 Surface and Volume Properties
  Accessible surface: 474.508  Positive charged surface: 231.729  Negative charged surface: 242.779  Volume: 234.25
  Hydrophobic surface: 218.113  Hydrophilic surface: 256.395
 
 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


MMs01626928
ENAMINE-ZINC05603694