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CHEMSTAR-ZINC04545081

 MMsINC code: MMs01116502
Type: Neutral
Formula: C10H10N2O7S
SMILES:   S1(=O)(=O)CC(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChI:   InChI=1/C10H10N2O7S/c13-11(14)7-1-2-10(9(5-7)12(15)16)19-8-3-4-20(17,18)6-8/h1-2,5,8H,3-4,6H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.263 g/mol  logS: -3.4775  SlogP: 1.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666587  Sterimol/B1: 2.81243  Sterimol/B2: 2.99786  Sterimol/B3: 3.79958
  Sterimol/B4: 6.70573  Sterimol/L: 13.8443 
 
 Surface and Volume Properties
  Accessible surface: 464.49  Positive charged surface: 177.371  Negative charged surface: 287.12  Volume: 227
  Hydrophobic surface: 226.647  Hydrophilic surface: 237.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.