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CHEMBRIDGE-ZINC05018798

 MMsINC code: MMs00827559
Type: Neutral
Formula: C13H12N2O5S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)\C(=O)N(CC)C1=S
InChI:   InChI=1/C13H12N2O5S2/c1-3-14-12(17)10(22-13(14)21)5-7-4-8(15(18)19)6-9(20-2)11(7)16/h4-6,16H,3H2,1-2H3/b10-5+

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Potential Energy
Epot(MMFF94)=82.4218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.38 g/mol  logS: -5.04382  SlogP: 2.5301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618542  Sterimol/B1: 3.23539  Sterimol/B2: 3.41225  Sterimol/B3: 3.68864
  Sterimol/B4: 6.54095  Sterimol/L: 15.7188 
 
 Surface and Volume Properties
  Accessible surface: 528.525  Positive charged surface: 265.272  Negative charged surface: 263.253  Volume: 278.5
  Hydrophobic surface: 248.759  Hydrophilic surface: 279.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.