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CHEMBRIDGE-ZINC04784980

 MMsINC code: MMs00786686
Type: Neutral
Formula: C9H10N2O5S
SMILES:   S1(OC(C(N)CO1)c1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C9H10N2O5S/c10-8-5-15-17(14)16-9(8)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/t8-,9-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: -2.75864  SlogP: 0.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114638  Sterimol/B1: 2.44292  Sterimol/B2: 3.19337  Sterimol/B3: 4.05621
  Sterimol/B4: 4.90131  Sterimol/L: 12.5451 
 
 Surface and Volume Properties
  Accessible surface: 406.437  Positive charged surface: 219.966  Negative charged surface: 186.472  Volume: 200.25
  Hydrophobic surface: 195.257  Hydrophilic surface: 211.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00786687
CHEMBRIDGE-ZINC04784980