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CHEMBLOCK-ZINC04369135

 MMsINC code: MMs00549563
Type: Neutral
Formula: C9H10N2O4S
SMILES:   S(=O)(=O)(NC1CC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H10N2O4S/c12-11(13)8-2-1-3-9(6-8)16(14,15)10-7-4-5-7/h1-3,6-7,10H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -2.56547  SlogP: 1.0355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176425  Sterimol/B1: 2.56073  Sterimol/B2: 3.97164  Sterimol/B3: 4.07081
  Sterimol/B4: 5.98783  Sterimol/L: 12.618 
 
 Surface and Volume Properties
  Accessible surface: 423.209  Positive charged surface: 183.572  Negative charged surface: 239.637  Volume: 199.375
  Hydrophobic surface: 216.612  Hydrophilic surface: 206.597
 
 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.