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AURORAFEINCHEMIE-ZINC01640995

 MMsINC code: MMs00448704
Type: Neutral
Formula: C12H13ClN2O4S
SMILES:   ClC1CCCCC1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H13ClN2O4S/c13-9-3-1-2-4-11(9)20-12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2/t9-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.765 g/mol  logS: -5.70794  SlogP: 4.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698967  Sterimol/B1: 2.75064  Sterimol/B2: 3.25707  Sterimol/B3: 4.69971
  Sterimol/B4: 6.6804  Sterimol/L: 14.0442 
 
 Surface and Volume Properties
  Accessible surface: 480.395  Positive charged surface: 201.8  Negative charged surface: 278.595  Volume: 253.125
  Hydrophobic surface: 261.953  Hydrophilic surface: 218.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.