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IFLAB-ZINC04942278

 MMsINC code: MMs02069410
Type: Neutral
Formula: C11H8N2O6S2
SMILES:   S1\C(=C/c2oc([N+](=O)[O-])cc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C11H8N2O6S2/c14-9(15)3-4-12-10(16)7(21-11(12)20)5-6-1-2-8(19-6)13(17)18/h1-2,5H,3-4H2,(H,14,15)/b7-5-

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Potential Energy
Epot(MMFF94)=44.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.325 g/mol  logS: -4.96877  SlogP: 1.8637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298244  Sterimol/B1: 2.56253  Sterimol/B2: 3.02447  Sterimol/B3: 3.13322
  Sterimol/B4: 7.00766  Sterimol/L: 16.86 
 
 Surface and Volume Properties
  Accessible surface: 508.295  Positive charged surface: 200.107  Negative charged surface: 308.187  Volume: 253.625
  Hydrophobic surface: 179.37  Hydrophilic surface: 328.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02069411
IFLAB-ZINC04942278