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CHEMBLOCK-ZINC01426615

 MMsINC code: MMs00521264
Type: Neutral
Formula: C11H12N4O3S
SMILES:   s1cccc1-c1nc(on1)C(=O)NN1CCOCC1
InChI:   InChI=1/C11H12N4O3S/c16-10(13-15-3-5-17-6-4-15)11-12-9(14-18-11)8-2-1-7-19-8/h1-2,7H,3-6H2,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.308 g/mol  logS: -3.01676  SlogP: 0.7751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472301  Sterimol/B1: 3.15534  Sterimol/B2: 3.1594  Sterimol/B3: 3.57616
  Sterimol/B4: 3.61512  Sterimol/L: 16.5574 
 
 Surface and Volume Properties
  Accessible surface: 495.239  Positive charged surface: 297.967  Negative charged surface: 197.272  Volume: 239.375
  Hydrophobic surface: 371.085  Hydrophilic surface: 124.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.