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APOLLO-ZINC03125928

 MMsINC code: MMs00055874
Type: Neutral
Formula: C10H11NO5S2
SMILES:   S(CCO)C1c2c(S(=O)(=O)C1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C10H11NO5S2/c12-3-4-17-9-6-18(15,16)10-5-7(11(13)14)1-2-8(9)10/h1-2,5,9,12H,3-4,6H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.332 g/mol  logS: -3.22754  SlogP: 1.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1239  Sterimol/B1: 2.48977  Sterimol/B2: 3.5112  Sterimol/B3: 4.60836
  Sterimol/B4: 6.80751  Sterimol/L: 12.8433 
 
 Surface and Volume Properties
  Accessible surface: 455.271  Positive charged surface: 213.105  Negative charged surface: 242.166  Volume: 226.25
  Hydrophobic surface: 224.586  Hydrophilic surface: 230.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.