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APOLLO-ZINC00166000

 MMsINC code: MMs00047984
Type: Neutral
Formula: C9H9NO3S2
SMILES:   S1CCSC1c1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C9H9NO3S2/c11-8-2-1-6(10(12)13)5-7(8)9-14-3-4-15-9/h1-2,5,9,11H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: -3.80005  SlogP: 2.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541539  Sterimol/B1: 2.83374  Sterimol/B2: 3.54656  Sterimol/B3: 3.71614
  Sterimol/B4: 5.36112  Sterimol/L: 12.4522 
 
 Surface and Volume Properties
  Accessible surface: 404.652  Positive charged surface: 208.627  Negative charged surface: 196.025  Volume: 196.625
  Hydrophobic surface: 227.052  Hydrophilic surface: 177.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.