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CHEMBLOCK-ZINC01070556

 MMsINC code: MMs00513391
Type: Neutral
Formula: C12H12N4O3S
SMILES:   S(C)c1ccccc1NC(=O)Cn1nc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H12N4O3S/c1-20-10-5-3-2-4-9(10)13-12(17)8-15-7-6-11(14-15)16(18)19/h2-7H,8H2,1H3,(H,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.319 g/mol  logS: -3.83425  SlogP: 2.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247552  Sterimol/B1: 2.49804  Sterimol/B2: 2.60317  Sterimol/B3: 3.40804
  Sterimol/B4: 6.84618  Sterimol/L: 15.76 
 
 Surface and Volume Properties
  Accessible surface: 516.385  Positive charged surface: 245.399  Negative charged surface: 270.986  Volume: 252.125
  Hydrophobic surface: 314.971  Hydrophilic surface: 201.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.