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CHEMBLOCK-ZINC04736981

 MMsINC code: MMs00575192
Type: Neutral
Formula: C12H13N3O4S
SMILES:   S1CCNC(=O)C1CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H13N3O4S/c16-11(7-10-12(17)13-5-6-20-10)14-8-1-3-9(4-2-8)15(18)19/h1-4,10H,5-7H2,(H,13,17)(H,14,16)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.319 g/mol  logS: -3.57241  SlogP: 1.155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495509  Sterimol/B1: 2.46426  Sterimol/B2: 3.49771  Sterimol/B3: 3.96686
  Sterimol/B4: 4.00967  Sterimol/L: 16.5488 
 
 Surface and Volume Properties
  Accessible surface: 496.406  Positive charged surface: 280.726  Negative charged surface: 215.68  Volume: 248
  Hydrophobic surface: 286.225  Hydrophilic surface: 210.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.