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OTAVA-ZINC01737022

 MMsINC code: MMs02560978
Type: Ionized
Formula: C13H9N2O6S2-
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2O)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C13H10N2O6S2/c16-9-2-1-8(15(20)21)5-7(9)6-10-12(19)14(13(22)23-10)4-3-11(17)18/h1-2,5-6,16H,3-4H2,(H,17,18)/p-1/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.355 g/mol  logS: -4.80444  SlogP: 0.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119045  Sterimol/B1: 2.88603  Sterimol/B2: 4.40214  Sterimol/B3: 4.67033
  Sterimol/B4: 5.85291  Sterimol/L: 13.033 
 
 Surface and Volume Properties
  Accessible surface: 535.652  Positive charged surface: 197.346  Negative charged surface: 338.306  Volume: 276.5
  Hydrophobic surface: 185.009  Hydrophilic surface: 350.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02560977
OTAVA-ZINC01737022