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ASINEX-ZINC00321567

 MMsINC code: MMs00118408
Type: Neutral
Formula: C11H11N3O4S
SMILES:   S(=O)(=O)(n1cncc1C)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C11H11N3O4S/c1-8-3-4-10(14(15)16)5-11(8)19(17,18)13-7-12-6-9(13)2/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.292 g/mol  logS: -3.19415  SlogP: 1.64514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181962  Sterimol/B1: 2.22901  Sterimol/B2: 3.23668  Sterimol/B3: 4.24937
  Sterimol/B4: 7.14609  Sterimol/L: 12.4377 
 
 Surface and Volume Properties
  Accessible surface: 438.206  Positive charged surface: 206.34  Negative charged surface: 231.866  Volume: 231.125
  Hydrophobic surface: 278.997  Hydrophilic surface: 159.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.