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ENAMINE-ZINC01737017

 MMsINC code: MMs01243736
Type: Ionized
Formula: C13H9N2O5S2-
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C13H10N2O5S2/c16-11(17)4-5-14-12(18)10(22-13(14)21)7-8-2-1-3-9(6-8)15(19)20/h1-3,6-7H,4-5H2,(H,16,17)/p-1/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.356 g/mol  logS: -5.16639  SlogP: 0.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127273  Sterimol/B1: 2.55097  Sterimol/B2: 4.75148  Sterimol/B3: 5.01202
  Sterimol/B4: 6.12441  Sterimol/L: 14.5172 
 
 Surface and Volume Properties
  Accessible surface: 523.866  Positive charged surface: 193.656  Negative charged surface: 330.21  Volume: 270.75
  Hydrophobic surface: 212.309  Hydrophilic surface: 311.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01243735
ENAMINE-ZINC01737017