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CHEMBRIDGE-ZINC01800314

 MMsINC code: MMs00698147
Type: Neutral
Formula: C13H10N2O5S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(C(C(O)=O)C)C1=S
InChI:   InChI=1/C13H10N2O5S2/c1-7(12(17)18)14-11(16)10(22-13(14)21)6-8-3-2-4-9(5-8)15(19)20/h2-7H,1H3,(H,17,18)/b10-6-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=107.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.364 g/mol  logS: -5.35123  SlogP: 2.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478652  Sterimol/B1: 2.23059  Sterimol/B2: 3.92968  Sterimol/B3: 4.44415
  Sterimol/B4: 5.39868  Sterimol/L: 14.8093 
 
 Surface and Volume Properties
  Accessible surface: 505.34  Positive charged surface: 202.252  Negative charged surface: 303.087  Volume: 267.875
  Hydrophobic surface: 215.959  Hydrophilic surface: 289.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00698148
CHEMBRIDGE-ZINC01800314