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IBS-ZINC04827067

 MMsINC code: MMs01899164
Type: Neutral
Formula: C15H10N2O5S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])ccc2O)\C(=O)N(Cc2occc2)C1=S
InChI:   InChI=1/C15H10N2O5S2/c18-12-4-3-10(17(20)21)6-9(12)7-13-14(19)16(15(23)24-13)8-11-2-1-5-22-11/h1-7,18H,8H2/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.386 g/mol  logS: -6.1857  SlogP: 3.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205776  Sterimol/B1: 2.7415  Sterimol/B2: 3.93817  Sterimol/B3: 6.03848
  Sterimol/B4: 6.29625  Sterimol/L: 13.4401 
 
 Surface and Volume Properties
  Accessible surface: 545.899  Positive charged surface: 215.428  Negative charged surface: 330.471  Volume: 291.25
  Hydrophobic surface: 288.376  Hydrophilic surface: 257.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.